REMARK  Name = BDB015689
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.592   0.841  -0.208  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1       -0.352   1.205  -0.532  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1        0.352   0.298  -1.224  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -0.104  -0.897  -1.622  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -1.358  -1.223  -1.253  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1       -2.164  -0.362  -0.538  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -1.829  -2.557  -1.698  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -2.518  -3.350  -0.854  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -2.973  -4.608  -1.225  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -3.709  -5.397  -0.248  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -2.738  -5.144  -2.489  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -3.125  -6.244  -2.874  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -1.952  -4.289  -3.414  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -1.530  -3.080  -3.023  0.00  0.00    +0.017 A 
ENDBRANCH   5   7
BRANCH   1  15
ATOM     15  N   LIG    1       -2.310   1.795   0.546  0.00  0.00    -0.204 N 
ATOM     16  H   LIG    1       -3.324   1.709   0.565  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1       -1.723   2.089   2.094  0.00  0.00    +0.044 S 
ATOM     18  O   LIG    1       -1.009   0.922   2.567  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1       -2.866   2.598   2.825  0.00  0.00    -0.155 OA
BRANCH  17  21
ATOM     20  C   LIG    1        0.030   3.915   3.125  0.00  0.00    +0.030 C 
ATOM     21  C   LIG    1       -0.592   3.451   1.822  0.00  0.00    +0.185 C 
ENDBRANCH  17  21
ENDBRANCH  15  17
ENDBRANCH   1  15
BRANCH   3  22
ATOM     22  O   LIG    1        1.667   0.569  -1.580  0.00  0.00    -0.420 OA
BRANCH  22  23
ATOM     23  C   LIG    1        2.259   1.622  -0.920  0.00  0.00    +0.170 A 
ATOM     24  C   LIG    1        2.763   1.464   0.387  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        3.363   2.594   0.977  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1        3.482   3.810   0.293  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1        2.997   3.926  -1.006  0.00  0.00    +0.042 A 
ATOM     28  C   LIG    1        2.392   2.830  -1.607  0.00  0.00    +0.166 A 
ATOM     29  F   LIG    1        1.927   2.949  -2.860  0.00  0.00    -0.202 F 
BRANCH  24  30
ATOM     30  C   LIG    1        2.639   0.170   1.162  0.00  0.00    +0.023 C 
ATOM     31  C   LIG    1        3.225  -1.108   0.608  0.00  0.00    +0.009 C 
ATOM     32  C   LIG    1        3.860  -0.457   1.797  0.00  0.00    +0.009 C 
ENDBRANCH  24  30
ENDBRANCH  22  23
ENDBRANCH   3  22
TORSDOF 7