REMARK  Name = BDB054949
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.084  -0.774   1.880  0.00  0.00    +0.065 C 
ATOM      2  C   LIG    1        1.046  -0.235   0.490  0.00  0.00    +0.037 A 
ATOM      3  N   LIG    1        0.063   0.663   0.089  0.00  0.00    -0.313 N 
ATOM      4  C   LIG    1        0.107   1.032  -1.224  0.00  0.00    +0.171 A 
ATOM      5  N   LIG    1       -0.808   1.798  -1.729  0.00  0.00    -0.250 NA
ATOM      6  C   LIG    1       -1.650   2.113  -0.497  0.00  0.00    +0.165 C 
ATOM      7  S   LIG    1        1.469   0.296  -2.028  0.00  0.00    -0.045 S 
ATOM      8  C   LIG    1       -1.198   1.103   0.646  0.00  0.00    +0.148 C 
ATOM      9  C   LIG    1        1.907  -0.513  -0.516  0.00  0.00    +0.096 A 
ENDROOT
BRANCH   9  10
ATOM     10  C   LIG    1        3.010  -1.506  -0.482  0.00  0.00    +0.255 C 
ATOM     11  N   LIG    1        4.219  -1.163  -1.072  0.00  0.00    -0.287 N 
ATOM     12  C   LIG    1        4.758   0.204  -1.037  0.00  0.00    +0.203 C 
ATOM     13  C   LIG    1        5.977   0.359  -0.102  0.00  0.00    +0.230 C 
ATOM     14  O   LIG    1        6.388   1.461   0.260  0.00  0.00    -0.274 OA
ATOM     15  N   LIG    1        6.686  -0.772   0.225  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.446  -0.616   0.878  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        6.154  -2.114   0.054  0.00  0.00    +0.123 C 
ATOM     18  C   LIG    1        5.245  -2.197  -1.170  0.00  0.00    +0.127 C 
ATOM     19  O   LIG    1        2.817  -2.609   0.031  0.00  0.00    -0.269 OA
ENDBRANCH   9  10
BRANCH   6  20
ATOM     20  C   LIG    1       -3.138   2.208  -0.771  0.00  0.00    -0.021 A 
ATOM     21  C   LIG    1       -3.998   2.708   0.220  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1       -5.377   2.778  -0.002  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -5.905   2.358  -1.220  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1       -7.601   2.444  -1.492  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1       -5.067   1.876  -2.220  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -3.690   1.804  -1.997  0.00  0.00    +0.007 A 
ENDBRANCH   6  20
BRANCH   8  27
ATOM     27  C   LIG    1       -2.126  -0.071   0.921  0.00  0.00    -0.022 A 
ATOM     28  C   LIG    1       -2.456  -1.011  -0.072  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1       -3.323  -2.070   0.204  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1       -3.870  -2.201   1.476  0.00  0.00    +0.041 A 
ATOM     31 CL   LIG    1       -4.945  -3.502   1.817  0.00  0.00    -0.084 Cl
ATOM     32  C   LIG    1       -3.555  -1.284   2.476  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1       -2.687  -0.225   2.202  0.00  0.00    +0.007 A 
ENDBRANCH   8  27
TORSDOF 3