REMARK  Name = BDB049436
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.697  -1.581  -1.865  0.00  0.00    +0.051 A 
ATOM      2  C   LIG    1       -1.552  -1.713  -0.486  0.00  0.00    +0.048 A 
ATOM      3  C   LIG    1       -0.318  -2.086   0.050  0.00  0.00    +0.086 A 
ATOM      4 CL   LIG    1       -0.200  -2.269   1.763  0.00  0.00    -0.080 Cl
ATOM      5  C   LIG    1        0.778  -2.306  -0.792  0.00  0.00    +0.165 A 
ATOM      6  C   LIG    1        0.614  -2.201  -2.179  0.00  0.00    +0.086 A 
ATOM      7 CL   LIG    1        1.920  -2.506  -3.265  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1       -0.619  -1.823  -2.716  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   1   9
ATOM      9  N   LIG    1       -2.927  -1.116  -2.408  0.00  0.00    -0.216 N 
ATOM     10  H   LIG    1       -3.252  -1.533  -3.282  0.00  0.00    +0.174 HD
BRANCH   9  12
ATOM     11  O   LIG    1       -4.236   0.788  -3.404  0.00  0.00    -0.150 OA
ATOM     12  S   LIG    1       -3.182   0.562  -2.439  0.00  0.00    +0.072 S 
ATOM     13  O   LIG    1       -1.902   1.229  -2.547  0.00  0.00    -0.150 OA
BRANCH  12  14
ATOM     14  C   LIG    1       -3.860   0.875  -0.829  0.00  0.00    +0.109 A 
ATOM     15  C   LIG    1       -3.094   1.539   0.135  0.00  0.00    +0.030 A 
ATOM     16  C   LIG    1       -3.637   1.778   1.398  0.00  0.00    +0.017 A 
ATOM     17  C   LIG    1       -4.940   1.365   1.682  0.00  0.00    +0.018 A 
ATOM     18 BR   LIG    1       -5.672   1.691   3.394  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1       -5.709   0.716   0.715  0.00  0.00    +0.017 A 
ATOM     20  C   LIG    1       -5.170   0.471  -0.550  0.00  0.00    +0.030 A 
ENDBRANCH  12  14
ENDBRANCH   9  12
ENDBRANCH   1   9
BRANCH   5  21
ATOM     21  O   LIG    1        1.995  -2.689  -0.279  0.00  0.00    -0.452 OA
BRANCH  21  22
ATOM     22  C   LIG    1        2.814  -1.705   0.223  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1        2.744  -0.348  -0.080  0.00  0.00    +0.057 A 
ATOM     24  C   LIG    1        3.659   0.544   0.502  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1        4.636   0.024   1.379  0.00  0.00    +0.071 A 
ATOM     26  C   LIG    1        5.539   0.907   1.954  0.00  0.00    +0.028 A 
ATOM     27  C   LIG    1        5.500   2.279   1.683  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        4.539   2.787   0.817  0.00  0.00    +0.001 A 
ATOM     29  N   LIG    1        4.717  -1.286   1.667  0.00  0.00    -0.251 NA
ATOM     30  C   LIG    1        3.619   1.923   0.226  0.00  0.00    +0.010 A 
ATOM     31  C   LIG    1        3.817  -2.116   1.086  0.00  0.00    +0.157 A 
ENDBRANCH  21  22
ENDBRANCH   5  21
TORSDOF 5