REMARK  Name = BDB002811
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.657   1.520  -1.602  0.00  0.00    -0.262 N 
ATOM      2  H   LIG    1       -0.733   2.334  -2.195  0.00  0.00    +0.157 HD
ATOM      3  C   LIG    1        0.558   0.899  -1.594  0.00  0.00    +0.256 C 
ATOM      4  O   LIG    1        1.450   1.389  -2.294  0.00  0.00    -0.272 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1       -4.030   1.124  -0.059  0.00  0.00    +0.078 A 
ATOM      6  C   LIG    1       -3.206   0.104   0.409  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1       -3.522  -0.997   1.360  0.00  0.00    +0.067 C 
ATOM      8  N   LIG    1       -1.907   0.131  -0.090  0.00  0.00    -0.229 NA
ATOM      9  C   LIG    1       -1.762   1.138  -0.905  0.00  0.00    +0.165 A 
ATOM     10  S   LIG    1       -3.122   2.120  -1.144  0.00  0.00    -0.049 S 
BRANCH   5  12
ATOM     11  C   LIG    1       -6.231   0.595   1.110  0.00  0.00    +0.092 C 
ATOM     12  C   LIG    1       -5.423   1.473   0.189  0.00  0.00    +0.168 C 
ATOM     13  O   LIG    1       -5.974   2.453  -0.319  0.00  0.00    -0.292 OA
ENDBRANCH   5  12
ENDBRANCH   1   9
BRANCH   3  14
ATOM     14  C   LIG    1        0.780  -0.353  -0.733  0.00  0.00    +0.325 C 
BRANCH  14  15
ATOM     15  O   LIG    1        2.078  -0.928  -0.847  0.00  0.00    -0.482 OA
BRANCH  15  16
ATOM     16  C   LIG    1        3.072  -0.469  -0.025  0.00  0.00    +0.124 A 
ATOM     17  C   LIG    1        4.220  -1.281   0.052  0.00  0.00    -0.007 A 
ATOM     18  C   LIG    1        4.308  -2.564  -0.729  0.00  0.00    +0.047 C 
ATOM     19  C   LIG    1        5.293  -0.889   0.868  0.00  0.00    +0.027 A 
ATOM     20  C   LIG    1        5.227   0.301   1.589  0.00  0.00    +0.041 A 
ATOM     21 CL   LIG    1        6.547   0.773   2.586  0.00  0.00    -0.084 Cl
ATOM     22  C   LIG    1        4.100   1.112   1.503  0.00  0.00    +0.023 A 
ATOM     23  C   LIG    1        3.026   0.729   0.694  0.00  0.00    +0.047 A 
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH   3  14
TORSDOF 5