REMARK  Name = BDB026787
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.966  -0.773   0.966  0.00  0.00    -0.288 N 
ATOM      2  C   LIG    1        0.350  -0.107   0.751  0.00  0.00    +0.135 C 
ATOM      3  C   LIG    1        1.032  -0.780  -0.464  0.00  0.00    +0.186 C 
ATOM      4  S   LIG    1        0.008  -0.540  -1.930  0.00  0.00    -0.010 S 
ATOM      5  O   LIG    1       -0.122  -1.830  -2.589  0.00  0.00    -0.173 OA
ATOM      6  O   LIG    1        0.496   0.594  -2.693  0.00  0.00    -0.173 OA
ATOM      7  C   LIG    1       -1.596  -0.091  -1.319  0.00  0.00    +0.227 C 
ATOM      8  C   LIG    1       -1.864  -0.926  -0.093  0.00  0.00    +0.241 C 
ATOM      9  O   LIG    1       -2.830  -1.684  -0.042  0.00  0.00    -0.273 OA
ENDROOT
BRANCH   2  10
ATOM     10  C   LIG    1        0.220   1.418   0.851  0.00  0.00    -0.025 A 
ATOM     11  C   LIG    1        0.818   2.320  -0.044  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1        0.675   3.704   0.111  0.00  0.00    +0.020 A 
ATOM     13  C   LIG    1       -0.059   4.216   1.174  0.00  0.00    +0.041 A 
ATOM     14 CL   LIG    1       -0.227   5.916   1.365  0.00  0.00    -0.084 Cl
ATOM     15  C   LIG    1       -0.648   3.352   2.087  0.00  0.00    +0.020 A 
ATOM     16  C   LIG    1       -0.503   1.970   1.930  0.00  0.00    +0.007 A 
ENDBRANCH   2  10
BRANCH   3  17
ATOM     17  C   LIG    1        2.517  -0.562  -0.748  0.00  0.00    -0.020 A 
ATOM     18  C   LIG    1        3.121  -1.161  -1.873  0.00  0.00    +0.025 A 
ATOM     19  C   LIG    1        4.488  -1.014  -2.127  0.00  0.00    +0.041 A 
ATOM     20 CL   LIG    1        5.184  -1.750  -3.518  0.00  0.00    -0.084 Cl
ATOM     21  C   LIG    1        5.292  -0.288  -1.257  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1        4.726   0.283  -0.121  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        3.359   0.136   0.137  0.00  0.00    +0.005 A 
ENDBRANCH   3  17
BRANCH   1  25
ATOM     24  C   LIG    1       -2.524  -1.350   2.861  0.00  0.00    +0.028 C 
ATOM     25  C   LIG    1       -1.149  -1.553   2.215  0.00  0.00    +0.071 C 
ATOM     26  C   LIG    1       -0.846  -3.037   2.013  0.00  0.00    +0.028 C 
ENDBRANCH   1  25
BRANCH   7  27
ATOM     27  C   LIG    1       -2.650  -0.313  -2.404  0.00  0.00    +0.156 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -3.930   0.381  -2.028  0.00  0.00    +0.307 C 
ATOM     29  O   LIG    1       -4.006   1.300  -1.226  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1       -5.002  -0.076  -2.710  0.00  0.00    -0.481 OA
ATOM     31  H   LIG    1       -4.811  -0.827  -3.304  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH   7  27
TORSDOF 6