REMARK  Name = BDB055797
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.327  -0.855  -2.851  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1       -1.609  -0.313  -1.649  0.00  0.00    -0.006 A 
ATOM      3  C   LIG    1       -2.241   0.587  -0.778  0.00  0.00    +0.132 A 
ATOM      4  C   LIG    1       -1.552   1.134   0.310  0.00  0.00    +0.048 A 
ATOM      5  C   LIG    1       -0.236   0.748   0.563  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1        0.387  -0.179  -0.270  0.00  0.00    +0.049 A 
ATOM      7  C   LIG    1       -0.285  -0.692  -1.383  0.00  0.00    +0.031 A 
ENDROOT
BRANCH   6   8
ATOM      8  N   LIG    1        1.757  -0.533  -0.030  0.00  0.00    -0.216 N 
ATOM      9  H   LIG    1        1.943  -1.474  -0.381  0.00  0.00    +0.174 HD
BRANCH   8  10
ATOM     10  S   LIG    1        2.875   0.509  -0.792  0.00  0.00    +0.074 S 
ATOM     11  O   LIG    1        2.543   1.896  -0.565  0.00  0.00    -0.150 OA
ATOM     12  O   LIG    1        3.032  -0.020  -2.133  0.00  0.00    -0.150 OA
BRANCH  10  13
ATOM     13  C   LIG    1        4.372   0.158   0.095  0.00  0.00    +0.127 A 
ATOM     14  C   LIG    1        4.503   0.436   1.459  0.00  0.00    +0.069 A 
ATOM     15 CL   LIG    1        3.250   1.111   2.434  0.00  0.00    -0.081 Cl
ATOM     16  C   LIG    1        5.711   0.150   2.107  0.00  0.00    +0.042 A 
ATOM     17  C   LIG    1        6.775  -0.403   1.397  0.00  0.00    +0.042 A 
ATOM     18 CL   LIG    1        8.253  -0.751   2.205  0.00  0.00    -0.083 Cl
ATOM     19  C   LIG    1        6.651  -0.677   0.038  0.00  0.00    +0.022 A 
ATOM     20  C   LIG    1        5.450  -0.395  -0.616  0.00  0.00    +0.032 A 
ENDBRANCH  10  13
ENDBRANCH   8  10
ENDBRANCH   6   8
BRANCH   3  21
ATOM     21  O   LIG    1       -3.528   0.985  -1.065  0.00  0.00    -0.454 OA
BRANCH  21  22
ATOM     22  C   LIG    1       -4.478   0.789  -0.092  0.00  0.00    +0.148 A 
ATOM     23  C   LIG    1       -4.540  -0.339   0.725  0.00  0.00    +0.069 A 
ATOM     24  C   LIG    1       -5.572  -0.442   1.652  0.00  0.00    +0.063 A 
ATOM     25 CL   LIG    1       -5.682  -1.809   2.685  0.00  0.00    -0.082 Cl
ATOM     26  C   LIG    1       -6.512   0.577   1.720  0.00  0.00    +0.131 A 
ATOM     27  N   LIG    1       -6.490   1.676   0.927  0.00  0.00    -0.258 NA
ATOM     28  C   LIG    1       -5.474   1.750   0.033  0.00  0.00    +0.157 A 
ENDBRANCH  21  22
ENDBRANCH   3  21
TORSDOF 5