REMARK  Name = BDB045377
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.960   0.190  -1.489  0.00  0.00    +0.057 A 
ATOM      2  C   LIG    1       -1.366  -0.360  -0.243  0.00  0.00    +0.008 A 
ATOM      3  C   LIG    1       -2.129   0.449   0.638  0.00  0.00    +0.027 A 
ATOM      4  C   LIG    1       -2.531  -0.078   1.883  0.00  0.00    +0.012 A 
ATOM      5  C   LIG    1       -2.194  -1.375   2.268  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -1.449  -2.173   1.414  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -2.461   1.763   0.250  0.00  0.00    +0.143 A 
ATOM      8  C   LIG    1       -2.050   2.278  -0.982  0.00  0.00    +0.085 A 
ATOM      9 CL   LIG    1       -2.463   3.889  -1.438  0.00  0.00    -0.080 Cl
ATOM     10  C   LIG    1       -1.042  -1.675   0.175  0.00  0.00    +0.010 A 
ATOM     11  C   LIG    1       -1.299   1.497  -1.849  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   1  12
ATOM     12  N   LIG    1       -0.145  -0.558  -2.396  0.00  0.00    -0.216 N 
ATOM     13  H   LIG    1       -0.318  -1.556  -2.498  0.00  0.00    +0.174 HD
BRANCH  12  15
ATOM     14  O   LIG    1        2.084  -1.232  -3.327  0.00  0.00    -0.150 OA
ATOM     15  S   LIG    1        1.482  -0.148  -2.580  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1        1.581   1.223  -3.032  0.00  0.00    -0.150 OA
BRANCH  15  17
ATOM     17  C   LIG    1        2.118  -0.224  -0.919  0.00  0.00    +0.109 A 
ATOM     18  C   LIG    1        2.134   0.931  -0.130  0.00  0.00    +0.030 A 
ATOM     19  C   LIG    1        2.625   0.865   1.175  0.00  0.00    +0.017 A 
ATOM     20  C   LIG    1        3.110  -0.345   1.673  0.00  0.00    +0.018 A 
ATOM     21 BR   LIG    1        3.768  -0.433   3.442  0.00  0.00    -0.050 Br
ATOM     22  C   LIG    1        3.120  -1.491   0.875  0.00  0.00    +0.017 A 
ATOM     23  C   LIG    1        2.628  -1.431  -0.430  0.00  0.00    +0.030 A 
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   1  12
BRANCH   7  24
ATOM     24  O   LIG    1       -3.201   2.542   1.109  0.00  0.00    -0.505 OA
ATOM     25  H   LIG    1       -3.340   3.406   0.676  0.00  0.00    +0.292 HD
ENDBRANCH   7  24
TORSDOF 4