REMARK  Name = BDB048782
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.960   3.411   1.130  0.00  0.00    +0.053 C 
ATOM      2  C   LIG    1       -1.934   2.503   0.467  0.00  0.00    +0.010 A 
ATOM      3  C   LIG    1       -1.911   1.943  -0.798  0.00  0.00    +0.055 A 
ATOM      4  N   LIG    1       -2.989   1.120  -1.086  0.00  0.00    -0.244 NA
ATOM      5  C   LIG    1       -3.818   1.043  -0.061  0.00  0.00    +0.109 A 
ATOM      6  S   LIG    1       -3.330   1.973   1.304  0.00  0.00    -0.072 S 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -5.061   0.242  -0.069  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1       -5.437  -0.410  -1.254  0.00  0.00    +0.014 A 
ATOM      9  C   LIG    1       -6.602  -1.183  -1.319  0.00  0.00    +0.046 A 
ATOM     10  C   LIG    1       -7.425  -1.327  -0.202  0.00  0.00    +0.130 A 
ATOM     11  C   LIG    1       -7.066  -0.688   0.983  0.00  0.00    +0.046 A 
ATOM     12  C   LIG    1       -5.897   0.087   1.047  0.00  0.00    +0.014 A 
BRANCH  10  13
ATOM     13  O   LIG    1       -8.527  -2.106  -0.407  0.00  0.00    -0.406 OA
BRANCH  13  14
ATOM     14  C   LIG    1       -9.412  -2.299   0.682  0.00  0.00    +0.575 C 
ATOM     15  F   LIG    1      -10.430  -3.092   0.279  0.00  0.00    -0.133 F 
ATOM     16  F   LIG    1       -9.935  -1.126   1.099  0.00  0.00    -0.133 F 
ATOM     17  F   LIG    1       -8.791  -2.908   1.715  0.00  0.00    -0.133 F 
ENDBRANCH  13  14
ENDBRANCH  10  13
ENDBRANCH   5   7
BRANCH   3  18
ATOM     18  C   LIG    1       -0.869   2.120  -1.861  0.00  0.00    +0.097 C 
BRANCH  18  19
ATOM     19  C   LIG    1        0.308   1.161  -1.686  0.00  0.00    +0.235 C 
BRANCH  19  20
ATOM     20  O   LIG    1        1.158   1.657  -0.646  0.00  0.00    -0.492 OA
BRANCH  20  21
ATOM     21  C   LIG    1        2.253   0.902  -0.324  0.00  0.00    +0.121 A 
ATOM     22  C   LIG    1        2.639  -0.288  -0.946  0.00  0.00    +0.049 A 
ATOM     23  C   LIG    1        3.780  -0.933  -0.491  0.00  0.00    -0.040 A 
ATOM     24  C   LIG    1        4.392  -2.192  -1.019  0.00  0.00    +0.036 C 
ATOM     25  C   LIG    1        5.322  -2.579   0.140  0.00  0.00    +0.013 C 
ATOM     26  C   LIG    1        5.750  -1.264   0.835  0.00  0.00    +0.030 C 
ATOM     27  C   LIG    1        4.547  -0.405   0.553  0.00  0.00    -0.040 A 
ATOM     28  C   LIG    1        4.180   0.776   1.175  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1        3.025   1.424   0.730  0.00  0.00    +0.046 A 
BRANCH  26  30
ATOM     30  C   LIG    1        7.019  -0.655   0.244  0.00  0.00    +0.128 C 
BRANCH  30  31
ATOM     31  C   LIG    1        8.228  -1.442   0.651  0.00  0.00    +0.305 C 
ATOM     32  O   LIG    1        8.829  -2.249  -0.039  0.00  0.00    -0.251 OA
BRANCH  31  33
ATOM     33  O   LIG    1        8.618  -1.190   1.914  0.00  0.00    -0.481 OA
ATOM     34  H   LIG    1        9.405  -1.760   2.041  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  26  30
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   3  18
TORSDOF 10