REMARK  Name = BDB037124
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.082   1.114   0.996  0.00  0.00    -0.181 N 
ATOM      2  H   LIG    1       -1.046   0.727   0.058  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.004   0.919   1.871  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -0.081   0.987   3.086  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.295   0.605   1.211  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1        2.269  -0.079   1.951  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1        3.521  -0.426   1.393  0.00  0.00    +0.060 A 
ATOM      8  C   LIG    1        3.783  -0.078   0.045  0.00  0.00    -0.014 A 
ATOM      9  C   LIG    1        2.797   0.619  -0.684  0.00  0.00    +0.007 A 
ATOM     10  C   LIG    1        1.570   0.960  -0.111  0.00  0.00    +0.013 A 
BRANCH   7  11
ATOM     11  C   LIG    1        4.496  -1.188   2.277  0.00  0.00    +0.418 C 
ATOM     12  F   LIG    1        4.398  -2.534   2.123  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1        5.796  -0.852   2.073  0.00  0.00    -0.166 F 
ATOM     14  F   LIG    1        4.278  -0.958   3.605  0.00  0.00    -0.166 F 
ENDBRANCH   7  11
BRANCH   8  15
ATOM     15  C   LIG    1        5.070  -0.435  -0.675  0.00  0.00    +0.179 C 
BRANCH  15  16
ATOM     16  N   LIG    1        5.054  -1.807  -1.159  0.00  0.00    -0.267 N 
ATOM     17  N   LIG    1        5.781  -2.749  -0.529  0.00  0.00    -0.179 NA
ATOM     18  C   LIG    1        5.546  -3.858  -1.234  0.00  0.00    +0.134 A 
ATOM     19  C   LIG    1        4.691  -3.626  -2.327  0.00  0.00    +0.041 A 
ATOM     20  C   LIG    1        4.396  -2.285  -2.260  0.00  0.00    +0.108 A 
ENDBRANCH  15  16
ENDBRANCH   8  15
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  S   LIG    1       -2.640   1.397   1.541  0.00  0.00    +0.082 S 
ATOM     22  O   LIG    1       -3.102   0.219   2.244  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -2.635   2.710   2.146  0.00  0.00    -0.150 OA
BRANCH  21  25
ATOM     24  C   LIG    1       -4.660   2.357  -0.092  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -3.600   1.456   0.045  0.00  0.00    +0.191 A 
ATOM     26  C   LIG    1       -3.323   0.570  -1.005  0.00  0.00    +0.150 A 
ATOM     27  C   LIG    1       -4.044   0.637  -2.203  0.00  0.00    +0.048 A 
ATOM     28  C   LIG    1       -5.073   1.564  -2.344  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1       -5.380   2.422  -1.291  0.00  0.00    +0.048 A 
BRANCH  24  31
ATOM     30  C   LIG    1       -6.010   2.696   1.742  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1       -5.012   3.249   0.882  0.00  0.00    -0.493 OA
ENDBRANCH  24  31
BRANCH  26  32
ATOM     32  O   LIG    1       -2.289  -0.330  -0.920  0.00  0.00    -0.493 OA
ATOM     33  C   LIG    1       -2.799  -1.658  -0.733  0.00  0.00    +0.277 C 
ENDBRANCH  26  32
ENDBRANCH  21  25
ENDBRANCH   1  21
TORSDOF 8