REMARK  Name = BDB046464
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.539   1.938  -0.153  0.00  0.00    -0.041 A 
ATOM      2  C   LIG    1       -2.050   0.792   0.484  0.00  0.00    +0.012 A 
ATOM      3  C   LIG    1       -1.565  -0.519   0.251  0.00  0.00    +0.001 A 
ATOM      4  C   LIG    1       -0.566  -0.660  -0.743  0.00  0.00    +0.132 A 
ATOM      5  C   LIG    1       -0.001   0.471  -1.377  0.00  0.00    +0.023 A 
ATOM      6  C   LIG    1       -0.503   1.746  -1.077  0.00  0.00    +0.016 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1        1.130   0.402  -2.335  0.00  0.00    -0.005 C 
ATOM      8  C   LIG    1        2.381   0.030  -1.998  0.00  0.00    +0.127 C 
ATOM      9  F   LIG    1        3.316   0.017  -2.980  0.00  0.00    -0.205 F 
ATOM     10  C   LIG    1        0.790   0.816  -3.745  0.00  0.00    +0.047 C 
BRANCH   8  11
ATOM     11  C   LIG    1        2.859  -0.340  -0.679  0.00  0.00    +0.039 C 
ATOM     12  C   LIG    1        4.131  -0.701  -0.437  0.00  0.00    +0.006 C 
BRANCH  12  13
ATOM     13  C   LIG    1        4.702  -1.091   0.855  0.00  0.00    -0.044 C 
ATOM     14  C   LIG    1        5.988  -1.500   0.884  0.00  0.00    +0.094 C 
ATOM     15  C   LIG    1        3.826  -0.977   2.078  0.00  0.00    +0.044 C 
BRANCH  14  16
ATOM     16  C   LIG    1        6.761  -1.980   2.038  0.00  0.00    +0.330 C 
ATOM     17  O   LIG    1        7.964  -1.833   2.167  0.00  0.00    -0.246 OA
BRANCH  16  18
ATOM     18  O   LIG    1        6.044  -2.699   2.912  0.00  0.00    -0.478 OA
ATOM     19  H   LIG    1        6.702  -2.981   3.579  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  14  16
ENDBRANCH  12  13
ENDBRANCH   8  11
ENDBRANCH   5   7
BRANCH   1  20
ATOM     20  C   LIG    1       -2.079   3.364   0.123  0.00  0.00    -0.010 C 
ATOM     21  C   LIG    1       -0.901   4.308   0.462  0.00  0.00    +0.016 C 
ATOM     22  C   LIG    1       -3.046   3.421   1.331  0.00  0.00    +0.016 C 
BRANCH  20  24
ATOM     23  C   LIG    1       -3.438   5.235  -1.103  0.00  0.00    +0.005 C 
ATOM     24  C   LIG    1       -2.821   3.842  -1.163  0.00  0.00    +0.007 C 
ENDBRANCH  20  24
ENDBRANCH   1  20
BRANCH   3  25
ATOM     25  C   LIG    1       -2.155  -1.709   1.061  0.00  0.00    -0.007 C 
ATOM     26  C   LIG    1       -2.965  -1.262   2.314  0.00  0.00    +0.016 C 
ATOM     27  C   LIG    1       -3.160  -2.459   0.159  0.00  0.00    +0.016 C 
BRANCH  25  28
ATOM     28  C   LIG    1       -1.088  -2.729   1.574  0.00  0.00    +0.008 C 
ATOM     29  C   LIG    1        0.006  -2.131   2.453  0.00  0.00    +0.005 C 
ENDBRANCH  25  28
ENDBRANCH   3  25
BRANCH   4  30
ATOM     30  O   LIG    1       -0.074  -1.912  -1.021  0.00  0.00    -0.485 OA
BRANCH  30  31
ATOM     31  C   LIG    1       -0.459  -2.391  -2.320  0.00  0.00    +0.300 C 
BRANCH  31  32
ATOM     32  C   LIG    1       -0.218  -3.891  -2.389  0.00  0.00    +0.378 C 
ATOM     33  F   LIG    1       -1.243  -4.560  -1.800  0.00  0.00    -0.206 F 
ATOM     34  F   LIG    1       -0.202  -4.290  -3.688  0.00  0.00    -0.206 F 
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH   4  30
TORSDOF 12