REMARK  Name = BDB048641
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.384   0.538   0.219  0.00  0.00    -0.486 OA
ENDROOT
BRANCH   1   9
ATOM      2  C   LIG    1       -4.128  -2.461   0.123  0.00  0.00    +0.044 C 
ATOM      3  C   LIG    1       -3.662  -1.058   0.421  0.00  0.00    -0.039 A 
ATOM      4  C   LIG    1       -4.512  -0.006   0.892  0.00  0.00    -0.004 A 
ATOM      5  C   LIG    1       -3.915   1.242   1.126  0.00  0.00    +0.023 A 
ATOM      6  S   LIG    1       -5.044   2.409   1.693  0.00  0.00    -0.096 S 
ATOM      7  C   LIG    1       -6.322   1.302   1.635  0.00  0.00    +0.050 A 
ATOM      8  C   LIG    1       -2.539   1.488   0.917  0.00  0.00    +0.061 A 
ATOM      9  C   LIG    1       -1.728   0.458   0.461  0.00  0.00    +0.122 A 
ATOM     10  C   LIG    1       -5.942   0.049   1.192  0.00  0.00    -0.022 A 
ATOM     11  C   LIG    1       -2.287  -0.790   0.224  0.00  0.00    +0.049 A 
BRANCH  10  12
ATOM     12  C   LIG    1       -6.941  -1.069   1.066  0.00  0.00    +0.156 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -7.569  -1.129  -0.302  0.00  0.00    +0.309 C 
ATOM     14  O   LIG    1       -7.443  -2.030  -1.116  0.00  0.00    -0.251 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -8.357  -0.069  -0.578  0.00  0.00    -0.480 OA
ATOM     16  H   LIG    1       -8.675  -0.237  -1.490  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   1   9
BRANCH   1  17
ATOM     17  C   LIG    1        0.234   1.820   0.390  0.00  0.00    +0.287 C 
BRANCH  17  18
ATOM     18  C   LIG    1        1.692   1.773   0.068  0.00  0.00    +0.121 A 
ATOM     19  N   LIG    1        2.372   2.909  -0.137  0.00  0.00    -0.079 NA
ATOM     20  O   LIG    1        3.672   2.523  -0.410  0.00  0.00    -0.354 OA
ATOM     21  C   LIG    1        3.777   1.164  -0.356  0.00  0.00    +0.168 A 
ATOM     22  C   LIG    1        2.540   0.645  -0.053  0.00  0.00    +0.079 A 
BRANCH  21  23
ATOM     23  C   LIG    1        5.095   0.597  -0.629  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1        6.197   1.415  -0.920  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1        7.455   0.862  -1.191  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1        7.642  -0.526  -1.171  0.00  0.00    +0.055 A 
ATOM     27  C   LIG    1        6.544  -1.347  -0.882  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        5.288  -0.791  -0.612  0.00  0.00    +0.012 A 
BRANCH  26  29
ATOM     29  C   LIG    1        8.988  -1.130  -1.490  0.00  0.00    +0.417 C 
ATOM     30  F   LIG    1        9.094  -1.492  -2.798  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       10.028  -0.285  -1.249  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1        9.248  -2.256  -0.768  0.00  0.00    -0.166 F 
ENDBRANCH  26  29
ENDBRANCH  21  23
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 8