REMARK  Name = BDB048627
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.192   0.031  -2.262  0.00  0.00    -0.004 A 
ATOM      2  C   LIG    1        2.393  -0.660  -1.963  0.00  0.00    -0.004 A 
ATOM      3  C   LIG    1        3.528  -0.434  -2.765  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        3.500   0.486  -3.812  0.00  0.00    +0.000 A 
ATOM      5  C   LIG    1        2.333   1.189  -4.082  0.00  0.00    +0.000 A 
ATOM      6  C   LIG    1        1.191   0.965  -3.315  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -0.067  -0.197  -1.437  0.00  0.00    +0.265 C 
BRANCH   7   8
ATOM      8  O   LIG    1       -1.223   0.350  -2.073  0.00  0.00    -0.487 OA
BRANCH   8  13
ATOM      9  C   LIG    1       -6.378   0.347   0.185  0.00  0.00    -0.022 A 
ATOM     10  C   LIG    1       -4.992   0.235  -0.223  0.00  0.00    -0.007 A 
ATOM     11  C   LIG    1       -4.758   0.877  -1.442  0.00  0.00    +0.023 A 
ATOM     12  C   LIG    1       -3.482   0.893  -2.038  0.00  0.00    +0.061 A 
ATOM     13  C   LIG    1       -2.411   0.262  -1.399  0.00  0.00    +0.122 A 
ATOM     14  C   LIG    1       -2.615  -0.379  -0.185  0.00  0.00    +0.046 A 
ATOM     15  S   LIG    1       -6.191   1.601  -2.058  0.00  0.00    -0.096 S 
ATOM     16  C   LIG    1       -3.888  -0.398   0.403  0.00  0.00    +0.013 A 
ATOM     17  C   LIG    1       -7.115   1.075  -0.730  0.00  0.00    +0.050 A 
BRANCH   9  18
ATOM     18  C   LIG    1       -6.959  -0.259   1.432  0.00  0.00    +0.156 C 
BRANCH  18  20
ATOM     19  O   LIG    1       -5.896   1.483   2.782  0.00  0.00    -0.251 OA
ATOM     20  C   LIG    1       -6.603   0.492   2.701  0.00  0.00    +0.309 C 
BRANCH  20  21
ATOM     21  O   LIG    1       -7.163  -0.070   3.804  0.00  0.00    -0.480 OA
ATOM     22  H   LIG    1       -7.715  -0.854   3.625  0.00  0.00    +0.295 HD
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH   9  18
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   2  23
ATOM     23  C   LIG    1        2.462  -1.675  -0.835  0.00  0.00    +0.265 C 
BRANCH  23  24
ATOM     24  O   LIG    1        3.786  -1.926  -0.352  0.00  0.00    -0.487 OA
BRANCH  24  25
ATOM     25  C   LIG    1        4.263  -1.133   0.655  0.00  0.00    +0.121 A 
ATOM     26  C   LIG    1        5.378  -1.644   1.323  0.00  0.00    +0.046 A 
ATOM     27  C   LIG    1        5.973  -0.931   2.367  0.00  0.00    +0.016 A 
ATOM     28  C   LIG    1        5.460   0.313   2.758  0.00  0.00    +0.055 A 
ATOM     29  C   LIG    1        4.355   0.832   2.068  0.00  0.00    +0.016 A 
ATOM     30  C   LIG    1        3.760   0.114   1.023  0.00  0.00    +0.046 A 
BRANCH  28  31
ATOM     31  C   LIG    1        6.114   1.100   3.867  0.00  0.00    +0.417 C 
ATOM     32  F   LIG    1        7.094   1.926   3.410  0.00  0.00    -0.166 F 
ATOM     33  F   LIG    1        6.700   0.310   4.810  0.00  0.00    -0.166 F 
ATOM     34  F   LIG    1        5.239   1.896   4.544  0.00  0.00    -0.166 F 
ENDBRANCH  28  31
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   2  23
TORSDOF 10