REMARK  Name = BDB048754
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.663  -1.230  -1.878  0.00  0.00    +0.235 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1        2.020  -1.933  -1.854  0.00  0.00    +0.097 C 
BRANCH   2   5
ATOM      3  C   LIG    1        2.162  -2.769   1.292  0.00  0.00    +0.053 C 
ATOM      4  C   LIG    1        2.969  -1.765   0.547  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1        2.920  -1.394  -0.784  0.00  0.00    +0.055 A 
ATOM      6  N   LIG    1        3.817  -0.398  -1.141  0.00  0.00    -0.244 NA
ATOM      7  C   LIG    1        4.535  -0.009  -0.103  0.00  0.00    +0.109 A 
ATOM      8  S   LIG    1        4.156  -0.837   1.359  0.00  0.00    -0.072 S 
BRANCH   7   9
ATOM      9  C   LIG    1        5.578   1.037  -0.173  0.00  0.00    +0.007 A 
ATOM     10  C   LIG    1        6.270   1.524   0.949  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1        7.248   2.518   0.819  0.00  0.00    +0.020 A 
ATOM     12  C   LIG    1        7.547   3.041  -0.436  0.00  0.00    +0.041 A 
ATOM     13 CL   LIG    1        8.748   4.262  -0.592  0.00  0.00    -0.084 Cl
ATOM     14  C   LIG    1        6.877   2.579  -1.563  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1        5.900   1.585  -1.429  0.00  0.00    +0.012 A 
ENDBRANCH   7   9
ENDBRANCH   2   5
ENDBRANCH   1   2
BRANCH   1  16
ATOM     16  O   LIG    1       -0.140  -1.738  -0.808  0.00  0.00    -0.492 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -1.382  -1.189  -0.642  0.00  0.00    +0.121 A 
ATOM     18  C   LIG    1       -2.098  -1.699   0.446  0.00  0.00    +0.049 A 
ATOM     19  C   LIG    1       -3.366  -1.205   0.707  0.00  0.00    -0.040 A 
ATOM     20  C   LIG    1       -4.309  -1.641   1.783  0.00  0.00    +0.036 C 
ATOM     21  C   LIG    1       -5.285  -0.458   1.811  0.00  0.00    +0.013 C 
ATOM     22  C   LIG    1       -5.335   0.107   0.371  0.00  0.00    +0.030 C 
ATOM     23  C   LIG    1       -3.940  -0.218  -0.100  0.00  0.00    -0.040 A 
ATOM     24  C   LIG    1       -3.249   0.280  -1.193  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1       -1.961  -0.205  -1.458  0.00  0.00    +0.046 A 
BRANCH  22  26
ATOM     26  C   LIG    1       -5.680   1.595   0.330  0.00  0.00    +0.128 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -7.102   1.861   0.759  0.00  0.00    +0.305 C 
ATOM     28  O   LIG    1       -7.963   1.012   0.919  0.00  0.00    -0.251 OA
BRANCH  27  29
ATOM     29  O   LIG    1       -7.349   3.181   0.932  0.00  0.00    -0.481 OA
ATOM     30  H   LIG    1       -6.579   3.755   0.762  0.00  0.00    +0.295 HD
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH  22  26
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 8