REMARK  Name = BDB041482
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.310   2.167   1.556  0.00  0.00    -0.180 N 
ATOM      2  H   LIG    1       -0.269   1.606   2.399  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.255   1.717   0.356  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -0.071   2.126  -0.748  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.302   0.669   0.497  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1        1.535  -0.176  -0.600  0.00  0.00    +0.059 A 
ATOM      7  C   LIG    1        2.487  -1.197  -0.527  0.00  0.00    +0.132 A 
ATOM      8  C   LIG    1        3.202  -1.392   0.669  0.00  0.00    +0.016 A 
ATOM      9  C   LIG    1        2.977  -0.529   1.756  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1        2.034   0.495   1.675  0.00  0.00    +0.013 A 
BRANCH   7  11
ATOM     11  O   LIG    1        2.778  -2.065  -1.544  0.00  0.00    -0.434 OA
BRANCH  11  12
ATOM     12  C   LIG    1        2.298  -1.736  -2.839  0.00  0.00    +0.541 C 
ATOM     13  F   LIG    1        0.964  -1.970  -2.883  0.00  0.00    -0.166 F 
ATOM     14  F   LIG    1        2.873  -2.606  -3.707  0.00  0.00    -0.166 F 
ENDBRANCH  11  12
ENDBRANCH   7  11
BRANCH   8  15
ATOM     15  C   LIG    1        4.246  -2.480   0.802  0.00  0.00    +0.182 C 
BRANCH  15  16
ATOM     16  N   LIG    1        5.566  -1.996   0.426  0.00  0.00    -0.267 N 
ATOM     17  N   LIG    1        6.348  -1.385   1.343  0.00  0.00    -0.179 NA
ATOM     18  C   LIG    1        7.463  -1.099   0.665  0.00  0.00    +0.134 A 
ATOM     19  C   LIG    1        7.407  -1.536  -0.670  0.00  0.00    +0.041 A 
ATOM     20  C   LIG    1        6.170  -2.121  -0.795  0.00  0.00    +0.108 A 
ENDBRANCH  15  16
ENDBRANCH   8  15
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  S   LIG    1       -1.637   3.199   1.593  0.00  0.00    +0.096 S 
ATOM     22  O   LIG    1       -1.220   4.444   0.982  0.00  0.00    -0.148 OA
ATOM     23  O   LIG    1       -2.105   3.159   2.966  0.00  0.00    -0.148 OA
BRANCH  21  25
ATOM     24  C   LIG    1       -3.732   3.055  -0.220  0.00  0.00    +0.165 A 
ATOM     25  C   LIG    1       -2.846   2.364   0.582  0.00  0.00    +0.239 A 
ATOM     26  N   LIG    1       -2.756   0.997   0.652  0.00  0.00    -0.228 NA
ATOM     27  C   LIG    1       -3.605   0.269  -0.116  0.00  0.00    +0.049 A 
ATOM     28  C   LIG    1       -4.548   0.898  -0.933  0.00  0.00    +0.027 A 
ATOM     29  C   LIG    1       -4.614   2.295  -0.977  0.00  0.00    +0.051 A 
BRANCH  27  30
ATOM     30  C   LIG    1       -3.480  -1.254  -0.004  0.00  0.00    +0.005 C 
ATOM     31  C   LIG    1       -3.930  -1.678   1.408  0.00  0.00    +0.017 C 
ATOM     32  C   LIG    1       -4.321  -2.036  -1.033  0.00  0.00    +0.017 C 
ATOM     33  C   LIG    1       -2.005  -1.659  -0.205  0.00  0.00    +0.017 C 
ENDBRANCH  27  30
BRANCH  24  35
ATOM     34  C   LIG    1       -3.292   4.967  -1.418  0.00  0.00    +0.277 C 
ATOM     35  O   LIG    1       -3.832   4.413  -0.216  0.00  0.00    -0.492 OA
ENDBRANCH  24  35
ENDBRANCH  21  25
ENDBRANCH   1  21
TORSDOF 9