REMARK  Name = BDB039896
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.131  -1.528   1.219  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.985  -0.794   1.900  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.185  -1.793   0.223  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.449  -2.445  -0.777  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.110  -1.200   0.494  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.057  -1.257  -0.498  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.179  -0.647  -0.036  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.982  -0.191   1.256  0.00  0.00    +0.022 A 
ATOM      9  C   LIG    1        3.043   0.465   1.900  0.00  0.00    +0.026 A 
ATOM     10  C   LIG    1        4.272   0.643   1.217  0.00  0.00    +0.077 A 
ATOM     11  C   LIG    1        4.432   0.165  -0.102  0.00  0.00    +0.044 A 
ATOM     12  C   LIG    1        3.367  -0.497  -0.746  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.650  -0.550   1.594  0.00  0.00    +0.063 A 
BRANCH  10  14
ATOM     14  C   LIG    1        5.406   1.357   1.919  0.00  0.00    +0.419 C 
ATOM     15  F   LIG    1        5.069   1.751   3.187  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        5.804   2.502   1.295  0.00  0.00    -0.166 F 
ATOM     17  F   LIG    1        6.521   0.589   2.080  0.00  0.00    -0.166 F 
ENDBRANCH  10  14
BRANCH  11  18
ATOM     18  N   LIG    1        5.672   0.351  -0.751  0.00  0.00    -0.335 N 
ATOM     19  C   LIG    1        6.416  -0.907  -0.892  0.00  0.00    +0.129 C 
ATOM     20  C   LIG    1        5.569   1.124  -1.994  0.00  0.00    +0.129 C 
ENDBRANCH  11  18
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  S   LIG    1       -3.736  -1.937   1.095  0.00  0.00    +0.078 S 
ATOM     22  O   LIG    1       -4.412  -1.232   2.165  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -3.824  -3.378   1.003  0.00  0.00    -0.150 OA
BRANCH  21  25
ATOM     24  C   LIG    1       -4.095   0.149  -0.676  0.00  0.00    +0.147 A 
ATOM     25  C   LIG    1       -4.266  -1.220  -0.435  0.00  0.00    +0.150 A 
ATOM     26  C   LIG    1       -4.868  -2.048  -1.392  0.00  0.00    +0.032 A 
ATOM     27  C   LIG    1       -5.291  -1.510  -2.605  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -5.104  -0.154  -2.863  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1       -4.500   0.671  -1.908  0.00  0.00    +0.047 A 
BRANCH  24  30
ATOM     30  O   LIG    1       -3.462   0.909   0.272  0.00  0.00    -0.490 OA
BRANCH  30  32
ATOM     31  C   LIG    1       -5.338   2.094   1.304  0.00  0.00    +0.048 C 
ATOM     32  C   LIG    1       -4.029   2.198   0.537  0.00  0.00    +0.226 C 
ENDBRANCH  30  32
ENDBRANCH  24  30
ENDBRANCH  21  25
ENDBRANCH   1  21
TORSDOF 7