REMARK  Name = BDB055532
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.566  -0.282   0.007  0.00  0.00    -0.267 N 
ATOM      2  C   LIG    1       -0.744   0.970   0.752  0.00  0.00    +0.160 C 
ATOM      3  C   LIG    1        0.119   0.885   2.021  0.00  0.00    +0.078 C 
ATOM      4  S   LIG    1       -0.559   1.002   3.557  0.00  0.00    -0.038 S 
ATOM      5  N   LIG    1        1.481   0.806   1.933  0.00  0.00    -0.310 N 
ATOM      6  H   LIG    1        1.964   0.960   2.814  0.00  0.00    +0.152 HD
ATOM      7  C   LIG    1        2.256   0.762   0.761  0.00  0.00    +0.045 A 
ATOM      8  C   LIG    1        1.843   0.205  -0.458  0.00  0.00    +0.058 A 
ATOM      9  C   LIG    1        2.704   0.259  -1.571  0.00  0.00    +0.016 A 
ATOM     10  C   LIG    1        3.962   0.854  -1.476  0.00  0.00    +0.016 A 
ATOM     11  C   LIG    1        4.379   1.371  -0.256  0.00  0.00    +0.020 A 
ATOM     12 BR   LIG    1        6.092   2.156  -0.105  0.00  0.00    -0.050 Br
ATOM     13  C   LIG    1        3.543   1.316   0.860  0.00  0.00    +0.039 A 
ATOM     14  C   LIG    1        0.624  -0.627  -0.620  0.00  0.00    +0.250 C 
ATOM     15  O   LIG    1        0.718  -1.625  -1.335  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  16
ATOM     16  C   LIG    1       -0.552   2.246  -0.083  0.00  0.00    -0.021 A 
ATOM     17  C   LIG    1       -0.859   2.262  -1.457  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1       -0.711   3.425  -2.220  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1       -0.276   4.598  -1.616  0.00  0.00    +0.041 A 
ATOM     20 CL   LIG    1       -0.092   6.028  -2.553  0.00  0.00    -0.084 Cl
ATOM     21  C   LIG    1        0.002   4.621  -0.254  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1       -0.145   3.457   0.508  0.00  0.00    +0.007 A 
ENDBRANCH   2  16
BRANCH   1  23
ATOM     23  C   LIG    1       -1.639  -1.307   0.082  0.00  0.00    +0.216 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -1.354  -2.369   1.144  0.00  0.00    -0.016 A 
ATOM     25  C   LIG    1       -1.971  -2.283   2.405  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1       -1.707  -3.229   3.400  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1       -0.827  -4.276   3.143  0.00  0.00    +0.041 A 
ATOM     28 CL   LIG    1       -0.499  -5.438   4.369  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1       -0.214  -4.387   1.900  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1       -0.478  -3.440   0.906  0.00  0.00    +0.007 A 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     31  C   LIG    1       -2.158  -1.885  -1.262  0.00  0.00    +0.332 C 
ATOM     32  O   LIG    1       -2.789  -2.931  -1.376  0.00  0.00    -0.248 OA
BRANCH  31  34
ATOM     33  C   LIG    1       -2.417  -1.479  -3.557  0.00  0.00    +0.280 C 
ATOM     34  O   LIG    1       -1.966  -1.002  -2.289  0.00  0.00    -0.466 OA
ENDBRANCH  31  34
ENDBRANCH  23  31
ENDBRANCH   1  23
TORSDOF 5