REMARK  Name = BDB046045
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.721  -0.018   0.540  0.00  0.00    +0.117 C 
ENDROOT
BRANCH   1   3
ATOM      2  O   LIG    1        0.603   1.977   0.197  0.00  0.00    -0.276 OA
ATOM      3  C   LIG    1        0.545   0.753   0.252  0.00  0.00    +0.215 C 
ATOM      4  N   LIG    1        1.631  -0.052   0.017  0.00  0.00    -0.308 N 
ATOM      5  H   LIG    1        1.574  -1.060   0.141  0.00  0.00    +0.149 HD
BRANCH   4   6
ATOM      6  C   LIG    1        2.945   0.506  -0.237  0.00  0.00    +0.184 C 
BRANCH   6   7
ATOM      7  C   LIG    1        3.937  -0.626  -0.466  0.00  0.00    +0.180 C 
ATOM      8  O   LIG    1        3.600  -1.808  -0.374  0.00  0.00    -0.290 OA
BRANCH   7   9
ATOM      9  C   LIG    1        5.351  -0.283  -0.803  0.00  0.00    +0.019 A 
ATOM     10  C   LIG    1        5.803   1.041  -0.884  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1        7.139   1.308  -1.204  0.00  0.00    +0.020 A 
ATOM     12  C   LIG    1        8.024   0.258  -1.442  0.00  0.00    +0.041 A 
ATOM     13 CL   LIG    1        9.664   0.594  -1.834  0.00  0.00    -0.084 Cl
ATOM     14  C   LIG    1        7.586  -1.062  -1.363  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1        6.252  -1.331  -1.044  0.00  0.00    +0.013 A 
ENDBRANCH   7   9
ENDBRANCH   6   7
ENDBRANCH   4   6
ENDBRANCH   1   3
BRANCH   1  16
ATOM     16  C   LIG    1       -1.847   0.920   0.968  0.00  0.00    +0.136 C 
BRANCH  16  17
ATOM     17  N   LIG    1       -3.116   0.201   1.169  0.00  0.00    -0.297 N 
ATOM     18  C   LIG    1       -3.273  -0.412   2.410  0.00  0.00    +0.330 A 
ATOM     19  O   LIG    1       -2.413  -0.426   3.288  0.00  0.00    -0.246 OA
ATOM     20  N   LIG    1       -4.460  -1.044   2.619  0.00  0.00    -0.275 N 
ATOM     21  H   LIG    1       -4.565  -1.524   3.499  0.00  0.00    +0.173 HD
ATOM     22  C   LIG    1       -5.437  -1.225   1.695  0.00  0.00    +0.258 A 
ATOM     23  O   LIG    1       -6.412  -1.935   1.920  0.00  0.00    -0.267 OA
ATOM     24  C   LIG    1       -5.253  -0.535   0.393  0.00  0.00    +0.046 A 
ATOM     25  C   LIG    1       -6.434  -0.677  -0.525  0.00  0.00    +0.111 C 
ATOM     26  S   LIG    1       -6.448   0.511  -1.892  0.00  0.00    -0.155 S 
ATOM     27  C   LIG    1       -4.706   0.371  -2.337  0.00  0.00    +0.075 C 
ATOM     28  C   LIG    1       -3.820   0.799  -1.168  0.00  0.00    +0.064 C 
ATOM     29  C   LIG    1       -4.096   0.125   0.168  0.00  0.00    +0.033 A 
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 6