REMARK  Name = BDB029902
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.224  -0.015  -0.631  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -0.605  -0.801  -1.167  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1        1.013  -0.116  -0.019  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1        1.648   0.885   0.312  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.565  -1.475   0.218  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1        0.882  -2.637  -0.138  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -0.322  -2.561  -0.729  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        1.443  -3.888   0.115  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1        0.599  -5.324  -0.321  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1        2.694  -3.987   0.724  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1        3.402  -2.833   1.089  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        2.826  -1.580   0.831  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1        4.705  -2.971   1.721  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        5.250  -4.194   2.047  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        6.417  -3.929   2.589  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        6.652  -2.587   2.627  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1        7.835  -1.955   3.151  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        5.570  -1.956   2.078  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1       -0.583   1.375  -1.174  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.128   2.062  -0.866  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -0.706   1.429  -2.876  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.113   0.110  -3.315  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        0.511   2.046  -3.353  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -2.054   2.580  -3.098  0.00  0.00    +0.193 C 
BRANCH  24  31
ATOM     25  C   LIG    1       -6.654   3.097   1.783  0.00  0.00    +0.129 C 
ATOM     26  N   LIG    1       -5.721   2.633   0.789  0.00  0.00    -0.302 N 
ATOM     27  H   LIG    1       -5.399   1.680   0.869  0.00  0.00    +0.150 HD
ATOM     28  C   LIG    1       -5.813   3.091  -0.503  0.00  0.00    +0.302 C 
ATOM     29  N   LIG    1       -4.934   2.479  -1.360  0.00  0.00    -0.285 N 
ATOM     30  C   LIG    1       -4.555   2.984  -2.674  0.00  0.00    +0.116 C 
ATOM     31  C   LIG    1       -3.367   2.009  -2.601  0.00  0.00    +0.046 C 
ATOM     32  C   LIG    1       -3.605   1.950  -1.078  0.00  0.00    +0.116 C 
ATOM     33  O   LIG    1       -6.596   3.964  -0.860  0.00  0.00    -0.253 OA
ENDBRANCH  24  31
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 6