REMARK  Name = BDB049439
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.491   0.929  -1.685  0.00  0.00    +0.051 A 
ATOM      2  C   LIG    1        0.835  -0.027  -2.460  0.00  0.00    +0.048 A 
ATOM      3  C   LIG    1       -0.258  -0.718  -1.933  0.00  0.00    +0.086 A 
ATOM      4 CL   LIG    1       -1.031  -1.905  -2.919  0.00  0.00    -0.080 Cl
ATOM      5  C   LIG    1       -0.711  -0.443  -0.637  0.00  0.00    +0.165 A 
ATOM      6  C   LIG    1       -0.029   0.498   0.143  0.00  0.00    +0.086 A 
ATOM      7 CL   LIG    1       -0.477   0.821   1.779  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1        1.063   1.192  -0.384  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   1   9
ATOM      9  N   LIG    1        2.632   1.614  -2.185  0.00  0.00    -0.216 N 
ATOM     10  H   LIG    1        2.837   2.549  -1.832  0.00  0.00    +0.174 HD
BRANCH   9  11
ATOM     11  S   LIG    1        4.046   0.747  -2.522  0.00  0.00    +0.072 S 
ATOM     12  O   LIG    1        5.093   1.732  -2.691  0.00  0.00    -0.150 OA
ATOM     13  O   LIG    1        3.764  -0.241  -3.539  0.00  0.00    -0.150 OA
BRANCH  11  20
ATOM     14  C   LIG    1        5.896   0.680   2.393  0.00  0.00    +0.045 C 
ATOM     15  C   LIG    1        5.222  -0.076   1.282  0.00  0.00    -0.035 A 
ATOM     16  C   LIG    1        4.827  -1.419   1.417  0.00  0.00    +0.021 A 
ATOM     17 BR   LIG    1        5.099  -2.386   3.029  0.00  0.00    -0.050 Br
ATOM     18  C   LIG    1        4.216  -2.097   0.355  0.00  0.00    +0.017 A 
ATOM     19  C   LIG    1        3.983  -1.444  -0.854  0.00  0.00    +0.030 A 
ATOM     20  C   LIG    1        4.353  -0.105  -0.990  0.00  0.00    +0.109 A 
ATOM     21  C   LIG    1        4.983   0.574   0.059  0.00  0.00    +0.033 A 
ENDBRANCH  11  20
ENDBRANCH   9  11
ENDBRANCH   1   9
BRANCH   5  22
ATOM     22  O   LIG    1       -1.762  -1.163  -0.119  0.00  0.00    -0.452 OA
BRANCH  22  23
ATOM     23  C   LIG    1       -2.992  -0.551  -0.071  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1       -3.901  -1.067   0.847  0.00  0.00    +0.057 A 
ATOM     25  C   LIG    1       -5.182  -0.507   0.957  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -5.510   0.573   0.110  0.00  0.00    +0.071 A 
ATOM     27  C   LIG    1       -6.777   1.130   0.219  0.00  0.00    +0.028 A 
ATOM     28  C   LIG    1       -7.716   0.648   1.135  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -7.388  -0.416   1.967  0.00  0.00    +0.001 A 
ATOM     30  N   LIG    1       -4.642   1.070  -0.790  0.00  0.00    -0.251 NA
ATOM     31  C   LIG    1       -6.124  -0.995   1.880  0.00  0.00    +0.010 A 
ATOM     32  C   LIG    1       -3.415   0.501  -0.869  0.00  0.00    +0.157 A 
ENDBRANCH  22  23
ENDBRANCH   5  22
TORSDOF 5