REMARK  Name = BDB059590
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.794  -2.103  -0.072  0.00  0.00    +0.131 A 
ATOM      2  C   LIG    1        0.747  -2.153  -0.983  0.00  0.00    +0.164 A 
ATOM      3  C   LIG    1       -0.024  -1.006  -1.182  0.00  0.00    +0.092 A 
ATOM      4  C   LIG    1        0.278   0.184  -0.513  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1        1.372   0.286   0.374  0.00  0.00    -0.024 A 
ATOM      6  C   LIG    1        2.110  -0.901   0.583  0.00  0.00    +0.036 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1        2.041  -4.166   1.785  0.00  0.00    +0.200 C 
ATOM      8  S   LIG    1        2.760  -3.541   0.288  0.00  0.00    -0.002 S 
ATOM      9  O   LIG    1        2.494  -4.490  -0.779  0.00  0.00    -0.170 OA
ATOM     10  O   LIG    1        4.110  -3.093   0.567  0.00  0.00    -0.170 OA
ENDBRANCH   1   8
BRANCH   5  11
ATOM     11  C   LIG    1        1.729   1.670   1.136  0.00  0.00    +0.082 C 
ATOM     12  C   LIG    1        3.250   2.046   1.283  0.00  0.00    +0.026 C 
ATOM     13  C   LIG    1        3.115   2.862  -0.016  0.00  0.00    +0.004 C 
ATOM     14  C   LIG    1        1.617   3.004   0.308  0.00  0.00    +0.026 C 
BRANCH  11  15
ATOM     15  C   LIG    1        0.997   1.709   2.397  0.00  0.00    +0.074 C 
ATOM     16  N   LIG    1        0.412   1.733   3.399  0.00  0.00    -0.196 NA
ENDBRANCH  11  15
ENDBRANCH   5  11
BRANCH   2  17
ATOM     17  O   LIG    1        0.395  -3.258  -1.714  0.00  0.00    -0.503 OA
ATOM     18  H   LIG    1        1.095  -3.948  -1.645  0.00  0.00    +0.292 HD
ENDBRANCH   2  17
BRANCH   3  19
ATOM     19  N   LIG    1       -1.199  -1.104  -2.006  0.00  0.00    -0.213 N 
ATOM     20  H   LIG    1       -1.110  -1.879  -2.682  0.00  0.00    +0.174 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -2.653  -1.405  -1.150  0.00  0.00    +0.076 S 
ATOM     22  O   LIG    1       -3.568  -1.982  -2.108  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -2.337  -2.058   0.102  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.267   0.217  -0.790  0.00  0.00    +0.152 A 
ATOM     25  C   LIG    1       -3.067   1.308  -1.642  0.00  0.00    +0.162 A 
ATOM     26  C   LIG    1       -3.599   2.556  -1.281  0.00  0.00    +0.085 A 
ATOM     27 CL   LIG    1       -3.375   3.949  -2.280  0.00  0.00    -0.080 Cl
ATOM     28  C   LIG    1       -4.306   2.715  -0.087  0.00  0.00    +0.039 A 
ATOM     29  C   LIG    1       -4.486   1.623   0.755  0.00  0.00    +0.021 A 
ATOM     30 BR   LIG    1       -5.437   1.833   2.373  0.00  0.00    -0.050 Br
ATOM     31  C   LIG    1       -3.970   0.376   0.414  0.00  0.00    +0.048 A 
BRANCH  25  32
ATOM     32  O   LIG    1       -2.363   1.238  -2.814  0.00  0.00    -0.503 OA
ATOM     33  H   LIG    1       -1.862   0.402  -2.877  0.00  0.00    +0.292 HD
ENDBRANCH  25  32
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 8