REMARK  Name = BDB023379
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.590   0.654  -1.683  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1       -1.736   0.768  -0.817  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1       -1.994   1.244   0.469  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1       -1.241   1.282   1.150  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -0.346   0.406  -0.995  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.527   0.545   0.057  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        1.751   0.137  -0.379  0.00  0.00    +0.139 A 
ATOM      8  C   LIG    1        1.680  -0.269  -1.702  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        2.858  -0.724  -2.304  0.00  0.00    +0.134 A 
ATOM     10  C   LIG    1        4.049  -0.753  -1.570  0.00  0.00    +0.043 A 
ATOM     11  C   LIG    1        4.107  -0.327  -0.231  0.00  0.00    -0.038 A 
ATOM     12  F   LIG    1        2.860  -1.137  -3.579  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        2.919   0.122   0.383  0.00  0.00    +0.051 A 
ATOM     14  C   LIG    1        0.328  -0.094  -2.093  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  C   LIG    1        5.403  -0.381   0.544  0.00  0.00    +0.019 C 
ATOM     16  C   LIG    1        6.630   0.325   0.016  0.00  0.00    +0.009 C 
ATOM     17  C   LIG    1        5.929   0.861   1.226  0.00  0.00    +0.009 C 
ENDBRANCH  11  15
ENDBRANCH   2   5
BRANCH   3  18
ATOM     18  S   LIG    1       -3.449   1.805   1.008  0.00  0.00    +0.075 S 
ATOM     19  O   LIG    1       -3.972   2.767   0.064  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.235   2.170   2.393  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -4.471   0.355   0.993  0.00  0.00    +0.109 A 
ATOM     22  C   LIG    1       -4.469  -0.500   2.100  0.00  0.00    +0.029 A 
ATOM     23  C   LIG    1       -5.292  -1.627   2.098  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -6.115  -1.889   1.002  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -6.125  -1.024  -0.094  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -5.307   0.105  -0.099  0.00  0.00    +0.029 A 
ENDBRANCH  18  21
ENDBRANCH   3  18
TORSDOF 4