REMARK  Name = BDB049856
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.485   0.020  -0.881  0.00  0.00    +0.001 A 
ATOM      2  C   LIG    1       -1.219  -1.191  -0.177  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1        0.151  -1.450  -0.311  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1        0.758  -2.573   0.274  0.00  0.00    +0.026 A 
ATOM      5  C   LIG    1       -0.047  -3.456   0.999  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1       -1.412  -3.229   1.135  0.00  0.00    +0.001 A 
ATOM      7  N   LIG    1        0.683  -0.425  -1.072  0.00  0.00    -0.342 N 
ATOM      8  C   LIG    1       -2.009  -2.107   0.552  0.00  0.00    +0.010 A 
ATOM      9  C   LIG    1       -0.308   0.449  -1.450  0.00  0.00    +0.095 A 
ENDROOT
BRANCH   1  14
ATOM     10  O   LIG    1       -5.089   2.492   3.014  0.00  0.00    -0.262 OA
ATOM     11  C   LIG    1       -4.708   2.141   1.911  0.00  0.00    +0.283 C 
ATOM     12  S   LIG    1       -3.228   1.256   1.611  0.00  0.00    -0.026 S 
ATOM     13  C   LIG    1       -3.501   1.222  -0.092  0.00  0.00    +0.080 C 
ATOM     14  C   LIG    1       -2.726   0.701  -1.053  0.00  0.00    +0.030 C 
ATOM     15  C   LIG    1       -4.771   1.925  -0.410  0.00  0.00    +0.258 C 
ATOM     16  O   LIG    1       -5.232   2.085  -1.529  0.00  0.00    -0.269 OA
ATOM     17  N   LIG    1       -5.350   2.373   0.739  0.00  0.00    -0.243 N 
ATOM     18  H   LIG    1       -6.219   2.881   0.720  0.00  0.00    +0.159 HD
ENDBRANCH   1  14
BRANCH   7  19
ATOM     19  C   LIG    1        2.085  -0.302  -1.470  0.00  0.00    +0.158 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.007   0.222  -0.385  0.00  0.00    -0.009 A 
ATOM     21  C   LIG    1        4.403   0.090  -0.522  0.00  0.00    +0.047 A 
ATOM     22 CL   LIG    1        5.110  -0.671  -1.905  0.00  0.00    -0.083 Cl
ATOM     23  C   LIG    1        5.278   0.582   0.453  0.00  0.00    +0.040 A 
ATOM     24  C   LIG    1        4.768   1.223   1.576  0.00  0.00    +0.042 A 
ATOM     25 CL   LIG    1        5.841   1.829   2.776  0.00  0.00    -0.083 Cl
ATOM     26  C   LIG    1        3.396   1.384   1.730  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1        2.523   0.894   0.754  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   7  19
TORSDOF 3