REMARK  Name = BDB023239
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.757  -1.499  -0.793  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.079  -1.890  -0.144  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.429  -0.333  -1.488  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.235   0.314  -2.140  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.962   0.028  -1.325  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.774  -0.750  -0.536  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.014  -0.186  -0.553  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.013   0.953  -1.343  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.215   1.660  -1.462  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.361   1.206  -0.800  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.338   0.042  -0.017  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.282   2.774  -2.204  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.133  -0.671   0.122  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.691   1.086  -1.837  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.503  -0.393   0.652  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.811  -1.730   1.079  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        8.256  -1.250   1.251  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.867  -0.123   0.289  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.297  -2.060  -0.582  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.227  -3.098   0.427  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.853  -2.350  -1.886  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -2.739  -0.131   1.329  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -3.168  -0.692   0.126  0.00  0.00    +0.150 A 
ATOM     24  C   LIG    1       -4.302  -0.191  -0.527  0.00  0.00    +0.036 A 
ATOM     25  C   LIG    1       -5.014   0.891   0.013  0.00  0.00    -0.043 A 
ATOM     26  C   LIG    1       -4.561   1.461   1.212  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1       -3.428   0.960   1.861  0.00  0.00    +0.048 A 
BRANCH  25  28
ATOM     28  C   LIG    1       -6.240   1.462  -0.679  0.00  0.00    +0.013 C 
ATOM     29  C   LIG    1       -5.889   2.044  -2.051  0.00  0.00    +0.012 C 
ATOM     30  C   LIG    1       -7.357   0.421  -0.797  0.00  0.00    +0.012 C 
ENDBRANCH  25  28
BRANCH  22  32
ATOM     31  C   LIG    1       -1.885  -1.162   3.212  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -1.598  -0.582   1.937  0.00  0.00    -0.493 OA
ENDBRANCH  22  32
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 6