REMARK  Name = BDB030022
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.292   4.156  -2.337  0.00  0.00    -0.112 NA
ATOM      2  H   LIG    1       -0.025   3.550  -3.106  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   1   3
ATOM      3  N   LIG    1        1.353   3.549  -1.464  0.00  0.00    -0.228 N 
ATOM      4  H   LIG    1        1.772   4.146  -0.748  0.00  0.00    +0.171 HD
ATOM      5  C   LIG    1        1.533   2.183  -1.553  0.00  0.00    +0.262 C 
ATOM      6  O   LIG    1        0.956   1.508  -2.404  0.00  0.00    -0.269 OA
BRANCH   5   7
ATOM      7  C   LIG    1        2.401   1.519  -0.550  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1        3.007   2.205   0.500  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1        2.866   3.537   0.606  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1        3.741   1.510   1.461  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1        4.483   2.353   2.766  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1        3.867   0.122   1.384  0.00  0.00    +0.033 A 
ATOM     13  C   LIG    1        3.274  -0.585   0.330  0.00  0.00    +0.004 A 
ATOM     14  C   LIG    1        2.552   0.124  -0.638  0.00  0.00    +0.026 A 
BRANCH  13  15
ATOM     15  C   LIG    1        3.379  -2.032   0.288  0.00  0.00    +0.089 A 
ATOM     16  N   LIG    1        3.615  -2.796   1.406  0.00  0.00    -0.236 NA
ATOM     17  C   LIG    1        3.651  -4.040   0.982  0.00  0.00    +0.199 A 
ATOM     18  N   LIG    1        3.441  -4.110  -0.363  0.00  0.00    -0.339 N 
ATOM     19  C   LIG    1        3.428  -5.310  -1.161  0.00  0.00    +0.150 C 
ATOM     20  C   LIG    1        3.256  -2.836  -0.826  0.00  0.00    +0.115 A 
ENDBRANCH  13  15
ENDBRANCH   5   7
ENDBRANCH   1   3
BRANCH   1  21
ATOM     21  S   LIG    1       -0.990   4.974  -1.589  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -2.008   5.167  -2.597  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -0.410   6.088  -0.869  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -1.586   3.798  -0.370  0.00  0.00    +0.190 C 
BRANCH  24  27
ATOM     25  C   LIG    1       -2.194  -0.040  -0.419  0.00  0.00    +0.078 C 
ATOM     26  C   LIG    1       -1.765   1.340   0.096  0.00  0.00    +0.027 C 
ATOM     27  C   LIG    1       -2.032   2.446  -0.940  0.00  0.00    +0.013 C 
ATOM     28  C   LIG    1       -3.516   2.445  -1.337  0.00  0.00    +0.005 C 
ATOM     29  C   LIG    1       -3.958   1.074  -1.850  0.00  0.00    +0.002 C 
ATOM     30  C   LIG    1       -3.671  -0.033  -0.837  0.00  0.00    +0.022 C 
BRANCH  25  35
ATOM     31  C   LIG    1       -2.084  -2.663   3.814  0.00  0.00    +0.133 C 
ATOM     32  N   LIG    1       -1.674  -2.102   2.552  0.00  0.00    -0.287 N 
ATOM     33  C   LIG    1       -2.444  -1.186   1.830  0.00  0.00    +0.305 C 
ATOM     34  O   LIG    1       -3.411  -0.575   2.251  0.00  0.00    -0.252 OA
ATOM     35  N   LIG    1       -1.885  -1.094   0.545  0.00  0.00    -0.281 N 
ATOM     36  C   LIG    1       -0.622  -1.804   0.512  0.00  0.00    +0.128 C 
ATOM     37  C   LIG    1       -0.714  -2.755   1.693  0.00  0.00    +0.128 C 
ENDBRANCH  25  35
ENDBRANCH  24  27
ENDBRANCH  21  24
ENDBRANCH   1  21
TORSDOF 7