REMARK  Name = BDB029781
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.151   1.507  -1.978  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -0.459   1.975  -2.568  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -2.248   2.224  -1.560  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -2.524   3.328  -2.017  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -3.140   1.615  -0.566  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -2.693   1.370   0.727  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -1.437   1.684   1.083  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -3.558   0.798   1.656  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -3.015   0.457   3.255  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -4.874   0.486   1.301  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -5.340   0.751   0.004  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -4.461   1.325  -0.927  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -6.698   0.437  -0.405  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -7.091   0.410  -1.724  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -8.369   0.105  -1.707  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -8.819  -0.067  -0.432  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1      -10.166  -0.402  -0.049  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -7.766   0.139   0.417  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1       -0.763   0.176  -1.393  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -1.224  -0.638  -1.817  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        0.920  -0.116  -1.311  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        1.571   0.963  -2.023  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        1.087  -1.497  -1.703  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        1.198   0.059   0.447  0.00  0.00    +0.191 C 
BRANCH  24  28
ATOM     25  C   LIG    1        5.933   0.832   1.240  0.00  0.00    +0.241 C 
ATOM     26  N   LIG    1        5.016  -0.079   0.726  0.00  0.00    -0.299 N 
ATOM     27  C   LIG    1        3.732   0.396   0.222  0.00  0.00    +0.113 C 
ATOM     28  C   LIG    1        2.594  -0.356   0.928  0.00  0.00    +0.029 C 
ATOM     29  C   LIG    1        2.812  -1.887   0.929  0.00  0.00    +0.008 C 
ATOM     30  C   LIG    1        4.057  -2.308   0.153  0.00  0.00    +0.019 C 
ATOM     31  C   LIG    1        5.287  -1.509   0.583  0.00  0.00    +0.108 C 
ATOM     32  O   LIG    1        5.673   2.034   1.351  0.00  0.00    -0.273 OA
BRANCH  25  33
ATOM     33  C   LIG    1        7.277   0.292   1.759  0.00  0.00    +0.255 C 
BRANCH  33  35
ATOM     34  C   LIG    1        9.296  -0.822   1.303  0.00  0.00    +0.194 C 
ATOM     35  O   LIG    1        8.019  -0.451   0.804  0.00  0.00    -0.374 OA
ENDBRANCH  33  35
ENDBRANCH  25  33
ENDBRANCH  24  28
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 8