REMARK  Name = BDB046212
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.353   0.646   0.277  0.00  0.00    +0.050 A 
ATOM      2  C   LIG    1        1.711   1.295  -0.891  0.00  0.00    +0.052 A 
ATOM      3  C   LIG    1        0.799   1.976  -1.847  0.00  0.00    +0.066 C 
ATOM      4  N   LIG    1        3.068   1.283  -1.167  0.00  0.00    -0.244 NA
ATOM      5  C   LIG    1        3.738   0.623  -0.240  0.00  0.00    +0.109 A 
ATOM      6  S   LIG    1        2.750   0.002   1.028  0.00  0.00    -0.069 S 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1        5.205   0.434  -0.267  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1        5.945   1.042  -1.296  0.00  0.00    +0.011 A 
ATOM      9  C   LIG    1        7.335   0.902  -1.378  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        8.028   0.139  -0.431  0.00  0.00    +0.055 A 
ATOM     11  C   LIG    1        7.302  -0.466   0.604  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1        5.910  -0.323   0.682  0.00  0.00    +0.011 A 
BRANCH  10  13
ATOM     13  C   LIG    1        9.530   0.003  -0.500  0.00  0.00    +0.417 C 
ATOM     14  F   LIG    1       10.019   0.086  -1.769  0.00  0.00    -0.166 F 
ATOM     15  F   LIG    1       10.170   0.970   0.213  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        9.980  -1.185  -0.007  0.00  0.00    -0.166 F 
ENDBRANCH  10  13
ENDBRANCH   5   7
BRANCH   1  17
ATOM     17  C   LIG    1        0.001   0.478   0.890  0.00  0.00    +0.273 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -0.755  -0.325  -0.014  0.00  0.00    -0.487 OA
BRANCH  18  24
ATOM     19  C   LIG    1       -4.846  -2.345  -1.580  0.00  0.00    +0.044 C 
ATOM     20  C   LIG    1       -4.148  -1.550  -0.510  0.00  0.00    -0.044 A 
ATOM     21  C   LIG    1       -4.808  -1.120   0.658  0.00  0.00    -0.044 A 
ATOM     22  C   LIG    1       -4.080  -0.405   1.624  0.00  0.00    +0.007 A 
ATOM     23  C   LIG    1       -2.724  -0.114   1.445  0.00  0.00    +0.046 A 
ATOM     24  C   LIG    1       -2.070  -0.536   0.292  0.00  0.00    +0.121 A 
ATOM     25  C   LIG    1       -2.783  -1.254  -0.671  0.00  0.00    +0.049 A 
BRANCH  21  26
ATOM     26  C   LIG    1       -6.279  -1.381   0.906  0.00  0.00    +0.046 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -7.189  -0.316   0.300  0.00  0.00    +0.125 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -7.110   1.008   1.006  0.00  0.00    +0.305 C 
ATOM     29  O   LIG    1       -6.934   2.094   0.481  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1       -7.336   0.923   2.331  0.00  0.00    -0.481 OA
ATOM     31  H   LIG    1       -7.304   1.857   2.630  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  18  24
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 9