REMARK  Name = BDB044996
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.015   2.657  -1.269  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        1.804   2.628  -1.040  0.00  0.00    +0.262 A 
ATOM      3  C   LIG    1        1.069   1.313  -0.805  0.00  0.00    +0.103 A 
ATOM      4  C   LIG    1       -0.264   1.330  -0.501  0.00  0.00    +0.053 A 
ATOM      5  C   LIG    1       -0.961   2.591  -0.527  0.00  0.00    +0.029 A 
ATOM      6  C   LIG    1       -0.250   3.736  -0.752  0.00  0.00    +0.091 A 
ATOM      7  S   LIG    1       -1.166   5.146  -0.753  0.00  0.00    -0.059 S 
ATOM      8  C   LIG    1       -2.580   4.232  -0.497  0.00  0.00    +0.081 A 
ATOM      9 CL   LIG    1       -4.097   5.029  -0.385  0.00  0.00    -0.076 Cl
ATOM     10  C   LIG    1       -2.351   2.878  -0.408  0.00  0.00    +0.039 A 
ATOM     11  N   LIG    1        1.089   3.798  -0.982  0.00  0.00    -0.316 N 
ATOM     12  H   LIG    1        1.552   4.680  -1.152  0.00  0.00    +0.169 HD
ENDROOT
BRANCH   3  13
ATOM     13  C   LIG    1        1.777   0.069  -0.894  0.00  0.00    +0.146 A 
ATOM     14  N   LIG    1        3.141   0.063  -1.098  0.00  0.00    -0.338 N 
ATOM     15  H   LIG    1        3.712   0.895  -1.206  0.00  0.00    +0.167 HD
ATOM     16  C   LIG    1        3.581  -1.233  -1.147  0.00  0.00    +0.066 A 
ATOM     17  C   LIG    1        2.430  -1.988  -0.976  0.00  0.00    +0.089 A 
ATOM     18  C   LIG    1        2.520  -3.387  -0.977  0.00  0.00    +0.030 A 
ATOM     19  C   LIG    1        3.779  -3.977  -1.152  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1        4.921  -3.190  -1.323  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        4.848  -1.792  -1.325  0.00  0.00    +0.028 A 
ATOM     22  N   LIG    1        1.331  -1.178  -0.826  0.00  0.00    -0.227 NA
ENDBRANCH   3  13
BRANCH   4  23
ATOM     23  N   LIG    1       -1.038   0.182  -0.226  0.00  0.00    -0.339 N 
ATOM     24  H   LIG    1       -0.596  -0.581  -0.761  0.00  0.00    +0.146 HD
BRANCH  23  25
ATOM     25  C   LIG    1       -1.112  -0.355   1.163  0.00  0.00    +0.084 C 
ATOM     26  C   LIG    1       -1.940   0.520   2.137  0.00  0.00    +0.103 C 
ATOM     27  N   LIG    1       -3.390   0.518   1.885  0.00  0.00    -0.314 NA
ATOM     28  H   LIG    1       -3.859   1.071   2.601  0.00  0.00    +0.122 HD
ATOM     29  C   LIG    1       -3.932  -0.838   1.874  0.00  0.00    +0.081 C 
ATOM     30  C   LIG    1       -3.219  -1.730   0.861  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1       -1.713  -1.770   1.118  0.00  0.00    +0.025 C 
ENDBRANCH  23  25
ENDBRANCH   4  23
TORSDOF 3