REMARK  Name = BDB054952
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.127  -0.076  -1.330  0.00  0.00    +0.041 A 
ATOM      2  N   LIG    1       -0.021  -0.859  -1.246  0.00  0.00    -0.313 N 
ATOM      3  C   LIG    1        0.138  -2.073  -0.644  0.00  0.00    +0.171 A 
ATOM      4  N   LIG    1       -0.851  -2.907  -0.558  0.00  0.00    -0.250 NA
ATOM      5  C   LIG    1       -1.910  -2.197  -1.393  0.00  0.00    +0.165 C 
ATOM      6  S   LIG    1        1.766  -2.264  -0.052  0.00  0.00    -0.045 S 
ATOM      7  C   LIG    1       -1.410  -0.704  -1.611  0.00  0.00    +0.148 C 
ATOM      8  C   LIG    1        2.175  -0.685  -0.729  0.00  0.00    +0.097 A 
ENDROOT
BRANCH   8   9
ATOM      9  C   LIG    1        3.581  -0.222  -0.725  0.00  0.00    +0.255 C 
ATOM     10  N   LIG    1        4.188   0.009   0.499  0.00  0.00    -0.287 N 
ATOM     11  C   LIG    1        5.585   0.456   0.469  0.00  0.00    +0.203 C 
ATOM     12  C   LIG    1        6.349   0.379   1.802  0.00  0.00    +0.230 C 
ATOM     13  O   LIG    1        7.565   0.545   1.877  0.00  0.00    -0.274 OA
ATOM     14  N   LIG    1        5.613   0.228   2.951  0.00  0.00    -0.313 N 
ATOM     15  H   LIG    1        6.177   0.112   3.786  0.00  0.00    +0.149 HD
ATOM     16  C   LIG    1        4.252  -0.263   2.932  0.00  0.00    +0.123 C 
ATOM     17  C   LIG    1        3.469   0.289   1.744  0.00  0.00    +0.127 C 
ATOM     18  O   LIG    1        4.157  -0.053  -1.799  0.00  0.00    -0.269 OA
ENDBRANCH   8   9
BRANCH   5  19
ATOM     19  C   LIG    1       -3.328  -2.380  -0.890  0.00  0.00    -0.021 A 
ATOM     20  C   LIG    1       -4.410  -1.986  -1.695  0.00  0.00    +0.007 A 
ATOM     21  C   LIG    1       -5.725  -2.129  -1.244  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1       -5.969  -2.674   0.014  0.00  0.00    +0.041 A 
ATOM     23 CL   LIG    1       -7.588  -2.848   0.570  0.00  0.00    -0.084 Cl
ATOM     24  C   LIG    1       -4.912  -3.082   0.821  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -3.597  -2.938   0.370  0.00  0.00    +0.007 A 
ENDBRANCH   5  19
BRANCH   7  26
ATOM     26  C   LIG    1       -2.083   0.361  -0.758  0.00  0.00    -0.022 A 
ATOM     27  C   LIG    1       -2.058   0.319   0.647  0.00  0.00    +0.007 A 
ATOM     28  C   LIG    1       -2.703   1.300   1.404  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1       -3.377   2.336   0.765  0.00  0.00    +0.041 A 
ATOM     30 CL   LIG    1       -4.166   3.547   1.696  0.00  0.00    -0.084 Cl
ATOM     31  C   LIG    1       -3.415   2.398  -0.626  0.00  0.00    +0.020 A 
ATOM     32  C   LIG    1       -2.771   1.416  -1.384  0.00  0.00    +0.007 A 
ENDBRANCH   7  26
BRANCH   1  33
ATOM     33  C   LIG    1        1.146   1.238  -2.062  0.00  0.00    +0.054 C 
BRANCH  33  35
ATOM     34  C   LIG    1        0.790   2.758  -0.034  0.00  0.00    +0.004 C 
ATOM     35  C   LIG    1        1.636   2.450  -1.259  0.00  0.00    +0.003 C 
ENDBRANCH  33  35
ENDBRANCH   1  33
TORSDOF 5