REMARK  Name = BDB049571
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.680  -0.048  -1.110  0.00  0.00    -0.215 N 
ATOM      2  C   LIG    1       -0.473   1.326  -1.128  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1       -1.593   1.901  -0.523  0.00  0.00    +0.002 A 
ATOM      4  C   LIG    1       -1.665   3.302  -0.390  0.00  0.00    +0.022 A 
ATOM      5  C   LIG    1       -0.615   4.113  -0.853  0.00  0.00    +0.055 A 
ATOM      6  C   LIG    1        0.491   3.513  -1.463  0.00  0.00    +0.014 A 
ATOM      7  C   LIG    1       -2.467   0.848  -0.153  0.00  0.00    +0.033 A 
ATOM      8  C   LIG    1        0.583   2.124  -1.606  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1       -1.897  -0.362  -0.514  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   5  10
ATOM     10  C   LIG    1       -0.704   5.614  -0.729  0.00  0.00    +0.417 C 
ATOM     11  F   LIG    1       -1.392   6.017   0.376  0.00  0.00    -0.166 F 
ATOM     12  F   LIG    1        0.514   6.219  -0.645  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1       -1.334   6.186  -1.791  0.00  0.00    -0.166 F 
ENDBRANCH   5  10
BRANCH   1  14
ATOM     14  S   LIG    1        0.542  -1.163  -1.583  0.00  0.00    +0.085 S 
ATOM     15  O   LIG    1        1.050  -0.663  -2.846  0.00  0.00    -0.148 OA
ATOM     16  O   LIG    1        0.002  -2.501  -1.460  0.00  0.00    -0.148 OA
BRANCH  14  19
ATOM     17  C   LIG    1        4.086  -0.506   0.257  0.00  0.00    +0.122 A 
ATOM     18  C   LIG    1        3.099  -0.666  -0.717  0.00  0.00    +0.074 A 
ATOM     19  C   LIG    1        1.790  -0.979  -0.338  0.00  0.00    +0.114 A 
ATOM     20  C   LIG    1        1.459  -1.155   1.007  0.00  0.00    +0.029 A 
ATOM     21  C   LIG    1        2.447  -0.996   1.977  0.00  0.00    +0.005 A 
ATOM     22  C   LIG    1        3.755  -0.670   1.604  0.00  0.00    +0.046 A 
BRANCH  17  24
ATOM     23  C   LIG    1        6.375  -0.042   0.711  0.00  0.00    +0.277 C 
ATOM     24  O   LIG    1        5.322  -0.190  -0.234  0.00  0.00    -0.495 OA
ENDBRANCH  17  24
ENDBRANCH  14  19
ENDBRANCH   1  14
BRANCH   9  25
ATOM     25  C   LIG    1       -2.432  -1.758  -0.349  0.00  0.00    +0.056 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -3.839  -1.814   0.260  0.00  0.00    +0.017 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -4.379  -3.241   0.352  0.00  0.00    +0.121 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -3.624  -4.143   1.292  0.00  0.00    +0.305 C 
ATOM     29  O   LIG    1       -3.491  -5.349   1.163  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1       -3.143  -3.524   2.384  0.00  0.00    -0.481 OA
ATOM     31  H   LIG    1       -2.736  -4.252   2.900  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH   9  25
TORSDOF 9