REMARK  Name = BDB003179
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.193   2.733   0.362  0.00  0.00    +0.037 A 
ATOM      2  C   LIG    1        0.521   3.339  -0.679  0.00  0.00    +0.015 A 
ATOM      3  C   LIG    1        1.903   3.159  -0.771  0.00  0.00    +0.029 A 
ATOM      4  C   LIG    1        2.561   2.380   0.186  0.00  0.00    +0.105 A 
ATOM      5  C   LIG    1        1.858   1.802   1.250  0.00  0.00    +0.029 A 
ATOM      6  C   LIG    1        0.476   1.985   1.339  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1       -2.055   4.123   0.390  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1       -1.654   2.963   0.448  0.00  0.00    +0.247 C 
ATOM      9  N   LIG    1       -2.502   1.871   0.588  0.00  0.00    -0.295 N 
ATOM     10  C   LIG    1       -3.932   2.128   0.767  0.00  0.00    +0.127 C 
ATOM     11  C   LIG    1       -4.686   0.941   1.392  0.00  0.00    +0.124 C 
ATOM     12  N   LIG    1       -4.468  -0.311   0.640  0.00  0.00    -0.327 N 
ATOM     13  C   LIG    1       -3.293  -0.365  -0.245  0.00  0.00    +0.124 C 
ATOM     14  C   LIG    1       -2.129   0.477   0.314  0.00  0.00    +0.127 C 
BRANCH  12  15
ATOM     15  C   LIG    1       -5.434  -1.306   0.631  0.00  0.00    +0.031 A 
ATOM     16  C   LIG    1       -6.352  -1.449   1.685  0.00  0.00    +0.043 A 
ATOM     17  C   LIG    1       -7.323  -2.455   1.682  0.00  0.00    +0.043 A 
ATOM     18 CL   LIG    1       -8.420  -2.587   3.004  0.00  0.00    -0.083 Cl
ATOM     19  C   LIG    1       -7.410  -3.353   0.626  0.00  0.00    +0.020 A 
ATOM     20  C   LIG    1       -6.515  -3.240  -0.431  0.00  0.00    +0.003 A 
ATOM     21  C   LIG    1       -5.543  -2.232  -0.422  0.00  0.00    +0.023 A 
ENDBRANCH  12  15
ENDBRANCH   1   8
BRANCH   4  22
ATOM     22  S   LIG    1        4.321   2.172   0.074  0.00  0.00    +0.058 S 
ATOM     23  O   LIG    1        4.881   3.414  -0.410  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        4.796   1.542   1.284  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        4.466   1.077  -1.179  0.00  0.00    -0.187 NA
ATOM     26  H   LIG    1        5.052   1.382  -1.954  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        4.203  -0.347  -0.968  0.00  0.00    +0.137 C 
BRANCH  27  28
ATOM     28  C   LIG    1        5.425  -1.104  -0.442  0.00  0.00    +0.134 C 
ATOM     29  O   LIG    1        5.125  -2.514  -0.369  0.00  0.00    -0.375 OA
ATOM     30  C   LIG    1        6.298  -3.247  -0.754  0.00  0.00    +0.160 C 
ATOM     31  C   LIG    1        7.415  -2.241  -0.936  0.00  0.00    +0.031 C 
ATOM     32  C   LIG    1        6.657  -0.997  -1.327  0.00  0.00    +0.035 C 
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH   4  22
TORSDOF 6