REMARK  Name = BDB053921
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.215   0.490   0.712  0.00  0.00    +0.253 C 
ATOM      2  N   LIG    1        0.390   0.965  -0.291  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1        0.822   1.297  -1.142  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        0.797   0.344   1.858  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        2.384  -0.649  -2.118  0.00  0.00    +0.067 C 
ATOM      6  C   LIG    1        3.111  -0.234  -0.888  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1        2.580   0.224   0.307  0.00  0.00    +0.097 A 
ATOM      8  S   LIG    1        3.846   0.452   1.441  0.00  0.00    -0.062 S 
ATOM      9  C   LIG    1        5.013  -0.006   0.264  0.00  0.00    +0.109 A 
ATOM     10  N   LIG    1        4.495  -0.332  -0.906  0.00  0.00    -0.243 NA
BRANCH   9  11
ATOM     11  C   LIG    1        6.463  -0.028   0.551  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1        7.353  -0.371  -0.485  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1        8.736  -0.408  -0.277  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1        9.252  -0.103   0.977  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1       10.951  -0.146   1.240  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1        8.397   0.238   2.021  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1        7.013   0.275   1.810  0.00  0.00    +0.012 A 
ENDBRANCH   9  11
ENDBRANCH   1   7
BRANCH   2  18
ATOM     18  C   LIG    1       -0.987   1.373  -0.017  0.00  0.00    +0.090 C 
ATOM     19  C   LIG    1       -1.882   0.186   0.446  0.00  0.00    +0.127 C 
ATOM     20  N   LIG    1       -3.296   0.380   0.064  0.00  0.00    -0.328 N 
ATOM     21  C   LIG    1       -3.744   1.774   0.103  0.00  0.00    +0.105 C 
ATOM     22  C   LIG    1       -3.015   2.558  -0.991  0.00  0.00    +0.021 C 
ATOM     23  C   LIG    1       -1.590   2.059  -1.248  0.00  0.00    +0.025 C 
BRANCH  20  24
ATOM     24  C   LIG    1       -4.227  -0.625   0.331  0.00  0.00    +0.031 A 
ATOM     25  C   LIG    1       -5.501  -0.597  -0.264  0.00  0.00    +0.038 A 
ATOM     26  C   LIG    1       -6.453  -1.602  -0.029  0.00  0.00    +0.061 A 
ATOM     27  C   LIG    1       -6.139  -2.675   0.805  0.00  0.00    +0.015 A 
ATOM     28  C   LIG    1       -4.879  -2.742   1.388  0.00  0.00    +0.003 A 
ATOM     29  C   LIG    1       -3.938  -1.733   1.146  0.00  0.00    +0.023 A 
BRANCH  26  30
ATOM     30  C   LIG    1       -7.798  -1.572  -0.654  0.00  0.00    +0.337 C 
ATOM     31  O   LIG    1       -8.663  -2.419  -0.525  0.00  0.00    -0.245 OA
BRANCH  30  32
ATOM     32  O   LIG    1       -8.005  -0.478  -1.409  0.00  0.00    -0.477 OA
ATOM     33  H   LIG    1       -8.917  -0.600  -1.746  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  26  30
ENDBRANCH  20  24
ENDBRANCH   2  18
TORSDOF 6