REMARK  Name = BDB044995
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.298   3.239  -0.719  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        2.170   3.178  -0.237  0.00  0.00    +0.262 A 
ATOM      3  C   LIG    1        1.457   1.867   0.082  0.00  0.00    +0.103 A 
ATOM      4  C   LIG    1        0.230   1.885   0.688  0.00  0.00    +0.053 A 
ATOM      5  C   LIG    1       -0.352   3.161   1.039  0.00  0.00    +0.029 A 
ATOM      6  C   LIG    1        0.319   4.302   0.700  0.00  0.00    +0.091 A 
ATOM      7  S   LIG    1       -0.448   5.732   1.140  0.00  0.00    -0.059 S 
ATOM      8  C   LIG    1       -1.726   4.843   1.821  0.00  0.00    +0.081 A 
ATOM      9 CL   LIG    1       -3.043   5.666   2.552  0.00  0.00    -0.076 Cl
ATOM     10  C   LIG    1       -1.569   3.478   1.714  0.00  0.00    +0.039 A 
ATOM     11  N   LIG    1        1.520   4.351   0.069  0.00  0.00    -0.316 N 
ATOM     12  H   LIG    1        1.985   5.226  -0.132  0.00  0.00    +0.169 HD
ENDROOT
BRANCH   3  13
ATOM     13  C   LIG    1        2.125   0.651  -0.260  0.00  0.00    +0.146 A 
ATOM     14  N   LIG    1        1.966  -0.457   0.546  0.00  0.00    -0.338 N 
ATOM     15  H   LIG    1        1.341  -0.494   1.338  0.00  0.00    +0.167 HD
ATOM     16  C   LIG    1        2.686  -1.499   0.028  0.00  0.00    +0.066 A 
ATOM     17  C   LIG    1        3.282  -0.962  -1.105  0.00  0.00    +0.089 A 
ATOM     18  C   LIG    1        4.108  -1.774  -1.894  0.00  0.00    +0.030 A 
ATOM     19  C   LIG    1        4.301  -3.108  -1.511  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1        3.683  -3.621  -0.367  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        2.856  -2.824   0.433  0.00  0.00    +0.028 A 
ATOM     22  N   LIG    1        2.926   0.354  -1.267  0.00  0.00    -0.227 NA
ENDBRANCH   3  13
BRANCH   4  23
ATOM     23  N   LIG    1       -0.496   0.720   1.036  0.00  0.00    -0.338 N 
ATOM     24  H   LIG    1       -0.859   0.866   1.982  0.00  0.00    +0.146 HD
BRANCH  23  25
ATOM     25  C   LIG    1       -1.661   0.303   0.206  0.00  0.00    +0.088 C 
ATOM     26  C   LIG    1       -2.400  -0.866   0.905  0.00  0.00    +0.013 C 
ATOM     27  C   LIG    1       -3.710  -1.103   0.133  0.00  0.00    +0.021 C 
ATOM     28  C   LIG    1       -3.389  -1.360  -1.349  0.00  0.00    +0.085 C 
ATOM     29  N   LIG    1       -1.935  -1.452  -1.586  0.00  0.00    -0.301 NA
ATOM     30  C   LIG    1       -1.366  -2.496  -0.708  0.00  0.00    +0.085 C 
ATOM     31  C   LIG    1       -1.561  -2.151   0.778  0.00  0.00    +0.021 C 
ATOM     32  C   LIG    1       -1.294  -0.157  -1.232  0.00  0.00    +0.106 C 
ENDBRANCH  23  25
ENDBRANCH   4  23
TORSDOF 3