REMARK  Name = BDB023162
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.643   1.957  -0.989  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.684   1.090  -1.528  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.581   2.116  -0.085  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.661   2.839   0.897  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.589   1.330  -0.427  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.663   1.379   0.428  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.636   0.578  -0.080  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.211  -0.000  -1.264  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.096  -0.863  -1.919  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.361  -1.111  -1.376  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.772  -0.503  -0.180  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        2.743  -1.460  -3.067  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.887   0.356   0.496  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.895   0.486  -1.485  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.049  -0.775   0.358  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.808   0.054   1.253  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        8.018  -0.815   0.897  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.223  -1.191  -0.358  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -3.175   2.525  -0.693  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1       -3.115   3.951  -0.460  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -4.042   2.001  -1.728  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -3.850   0.336   0.838  0.00  0.00    +0.063 A 
ATOM     23  C   LIG    1       -3.628   1.718   0.817  0.00  0.00    +0.121 A 
ATOM     24  C   LIG    1       -3.807   2.478   1.978  0.00  0.00    +0.029 A 
ATOM     25  C   LIG    1       -4.189   1.849   3.165  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -4.392   0.469   3.196  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -4.217  -0.291   2.038  0.00  0.00    +0.015 A 
BRANCH  22  30
ATOM     28  C   LIG    1       -6.072  -0.858  -0.697  0.00  0.00    +0.132 C 
ATOM     29  N   LIG    1       -4.676  -1.237  -0.883  0.00  0.00    -0.304 N 
ATOM     30  C   LIG    1       -3.614  -0.511  -0.351  0.00  0.00    +0.248 C 
ATOM     31  O   LIG    1       -2.467  -0.538  -0.798  0.00  0.00    -0.270 OA
ATOM     32  C   LIG    1       -4.403  -2.054  -2.054  0.00  0.00    +0.132 C 
ENDBRANCH  22  30
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 5