REMARK  Name = BDB049595
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.582   0.805   0.372  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1        0.957   0.164   1.435  0.00  0.00    -0.215 N 
ATOM      3  C   LIG    1        0.556   1.088   2.396  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1        0.975   2.344   1.932  0.00  0.00    +0.003 A 
ATOM      5  C   LIG    1        0.714   3.496   2.701  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1        0.042   3.372   3.916  0.00  0.00    +0.042 A 
ATOM      7  C   LIG    1       -0.370   2.129   4.375  0.00  0.00    +0.022 A 
ATOM      8 CL   LIG    1       -0.281   4.778   4.856  0.00  0.00    -0.084 Cl
ATOM      9  C   LIG    1       -0.120   0.972   3.627  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1        1.615   2.151   0.683  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   2  11
ATOM     11  S   LIG    1        0.512  -1.500   1.442  0.00  0.00    +0.084 S 
ATOM     12  O   LIG    1        1.603  -2.205   0.795  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1        0.095  -1.845   2.785  0.00  0.00    -0.148 OA
BRANCH  11  14
ATOM     14  C   LIG    1       -0.918  -1.567   0.396  0.00  0.00    +0.112 A 
ATOM     15  C   LIG    1       -2.054  -0.823   0.731  0.00  0.00    +0.037 A 
ATOM     16  C   LIG    1       -3.188  -0.859  -0.095  0.00  0.00    -0.016 A 
ATOM     17  C   LIG    1       -3.175  -1.662  -1.260  0.00  0.00    -0.018 A 
ATOM     18  C   LIG    1       -4.311  -1.693  -2.084  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1       -5.444  -0.945  -1.764  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -5.458  -0.157  -0.618  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1       -2.029  -2.415  -1.568  0.00  0.00    +0.010 A 
ATOM     22  C   LIG    1       -4.337  -0.114   0.213  0.00  0.00    +0.008 A 
ATOM     23  C   LIG    1       -0.905  -2.373  -0.742  0.00  0.00    +0.029 A 
ENDBRANCH  11  14
ENDBRANCH   2  11
BRANCH   1  24
ATOM     24  C   LIG    1        2.123   0.152  -0.865  0.00  0.00    +0.056 C 
BRANCH  24  25
ATOM     25  C   LIG    1        3.603  -0.217  -0.701  0.00  0.00    +0.017 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.112  -1.091  -1.841  0.00  0.00    +0.121 C 
BRANCH  26  28
ATOM     27  O   LIG    1        3.225  -0.358  -3.979  0.00  0.00    -0.251 OA
ATOM     28  C   LIG    1        4.119  -0.354  -3.149  0.00  0.00    +0.305 C 
BRANCH  28  29
ATOM     29  O   LIG    1        5.229   0.383  -3.330  0.00  0.00    -0.481 OA
ATOM     30  H   LIG    1        5.099   0.807  -4.204  0.00  0.00    +0.295 HD
ENDBRANCH  28  29
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 7