REMARK  Name = BDB058580
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.807   0.634   0.167  0.00  0.00    +0.147 C 
ATOM      2  C   LIG    1        0.935   1.909   0.048  0.00  0.00    +0.136 C 
ATOM      3  C   LIG    1       -0.159   1.836  -1.014  0.00  0.00    +0.043 C 
ATOM      4  C   LIG    1       -1.259   0.776  -0.762  0.00  0.00    +0.051 C 
ATOM      5  C   LIG    1       -0.795  -0.519  -0.023  0.00  0.00    +0.128 C 
ATOM      6  C   LIG    1       -1.672  -1.731  -0.346  0.00  0.00    +0.013 A 
ATOM      7  C   LIG    1       -2.299  -2.167   0.828  0.00  0.00    +0.039 A 
ATOM      8  C   LIG    1       -3.178  -3.231   0.875  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1       -3.441  -3.902  -0.316  0.00  0.00    +0.003 A 
ATOM     10  C   LIG    1       -2.818  -3.499  -1.508  0.00  0.00    +0.016 A 
ATOM     11  N   LIG    1       -1.899  -1.404   1.909  0.00  0.00    -0.284 N 
ATOM     12  H   LIG    1       -2.186  -1.541   2.867  0.00  0.00    +0.155 HD
ATOM     13  C   LIG    1       -1.928  -2.414  -1.529  0.00  0.00    +0.025 A 
ATOM     14 BR   LIG    1       -1.125  -1.974  -3.185  0.00  0.00    -0.050 Br
ATOM     15  C   LIG    1       -0.984  -0.435   1.535  0.00  0.00    +0.238 C 
ATOM     16  O   LIG    1       -0.417   0.312   2.320  0.00  0.00    -0.274 OA
ATOM     17  S   LIG    1        0.981  -0.943  -0.321  0.00  0.00    -0.125 S 
ENDROOT
BRANCH   4  18
ATOM     18  C   LIG    1       -2.557   1.372  -0.207  0.00  0.00    -0.042 A 
ATOM     19  C   LIG    1       -3.789   0.952  -0.741  0.00  0.00    +0.004 A 
ATOM     20  C   LIG    1       -4.995   1.453  -0.248  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -4.991   2.383   0.788  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1       -3.781   2.811   1.327  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -2.574   2.311   0.834  0.00  0.00    +0.004 A 
ENDBRANCH   4  18
BRANCH   1  25
ATOM     24  O   LIG    1        3.049   1.364  -1.774  0.00  0.00    -0.291 OA
ATOM     25  C   LIG    1        3.063   0.741  -0.708  0.00  0.00    +0.178 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.344   0.091  -0.275  0.00  0.00    +0.019 A 
ATOM     27  C   LIG    1        5.508   0.383  -1.004  0.00  0.00    +0.012 A 
ATOM     28  C   LIG    1        6.734  -0.187  -0.651  0.00  0.00    +0.016 A 
ATOM     29  C   LIG    1        6.803  -1.056   0.433  0.00  0.00    +0.018 A 
ATOM     30 BR   LIG    1        8.458  -1.831   0.914  0.00  0.00    -0.050 Br
ATOM     31  C   LIG    1        5.657  -1.361   1.165  0.00  0.00    +0.016 A 
ATOM     32  C   LIG    1        4.428  -0.790   0.812  0.00  0.00    +0.012 A 
ENDBRANCH  25  26
ENDBRANCH   1  25
BRANCH   2  33
ATOM     33  O   LIG    1        1.723   3.083  -0.188  0.00  0.00    -0.390 OA
ATOM     34  H   LIG    1        2.145   2.976  -1.067  0.00  0.00    +0.210 HD
ENDBRANCH   2  33
TORSDOF 4