REMARK  Name = BDB059552
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.107   1.105   1.081  0.00  0.00    +0.080 A 
ATOM      2  C   LIG    1       -0.741   1.266   0.876  0.00  0.00    +0.151 A 
ATOM      3  C   LIG    1        0.053   0.132   0.695  0.00  0.00    +0.090 A 
ATOM      4  C   LIG    1       -0.525  -1.141   0.657  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -1.909  -1.346   0.854  0.00  0.00    -0.025 A 
ATOM      6  C   LIG    1       -2.673  -0.183   1.094  0.00  0.00    +0.022 A 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1       -2.634   3.231  -0.982  0.00  0.00    +0.128 C 
ATOM      8  N   LIG    1       -3.215   3.180   0.339  0.00  0.00    -0.314 N 
ATOM      9  H   LIG    1       -3.814   3.943   0.631  0.00  0.00    +0.149 HD
ATOM     10  C   LIG    1       -3.016   2.242   1.320  0.00  0.00    +0.247 C 
ATOM     11  O   LIG    1       -3.643   2.296   2.374  0.00  0.00    -0.270 OA
ENDBRANCH   1  10
BRANCH   5  12
ATOM     12  C   LIG    1       -2.558  -2.826   0.833  0.00  0.00    +0.082 C 
ATOM     13  C   LIG    1       -2.130  -3.770  -0.354  0.00  0.00    +0.026 C 
ATOM     14  C   LIG    1       -3.376  -3.283  -1.115  0.00  0.00    +0.004 C 
ATOM     15  C   LIG    1       -4.013  -2.985   0.254  0.00  0.00    +0.026 C 
BRANCH  12  16
ATOM     16  C   LIG    1       -2.390  -3.441   2.146  0.00  0.00    +0.074 C 
ATOM     17  N   LIG    1       -2.253  -3.947   3.181  0.00  0.00    -0.196 NA
ENDBRANCH  12  16
ENDBRANCH   5  12
BRANCH   2  18
ATOM     18  O   LIG    1       -0.173   2.512   0.875  0.00  0.00    -0.504 OA
ATOM     19  H   LIG    1        0.457   2.557   0.123  0.00  0.00    +0.292 HD
ENDBRANCH   2  18
BRANCH   3  20
ATOM     20  N   LIG    1        1.472   0.237   0.506  0.00  0.00    -0.213 N 
ATOM     21  H   LIG    1        1.879   0.934   1.145  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1        1.922   0.663  -1.077  0.00  0.00    +0.076 S 
ATOM     23  O   LIG    1        1.470   2.025  -1.289  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1        1.522  -0.412  -1.960  0.00  0.00    -0.150 OA
BRANCH  22  25
ATOM     25  C   LIG    1        3.685   0.685  -0.987  0.00  0.00    +0.152 A 
ATOM     26  C   LIG    1        4.333   1.373   0.039  0.00  0.00    +0.162 A 
ATOM     27  C   LIG    1        5.732   1.389   0.077  0.00  0.00    +0.085 A 
ATOM     28 CL   LIG    1        6.555   2.236   1.334  0.00  0.00    -0.080 Cl
ATOM     29  C   LIG    1        6.477   0.721  -0.894  0.00  0.00    +0.039 A 
ATOM     30  C   LIG    1        5.816   0.032  -1.909  0.00  0.00    +0.021 A 
ATOM     31 BR   LIG    1        6.820  -0.878  -3.228  0.00  0.00    -0.050 Br
ATOM     32  C   LIG    1        4.423   0.007  -1.965  0.00  0.00    +0.048 A 
BRANCH  26  33
ATOM     33  O   LIG    1        3.603   2.014   1.006  0.00  0.00    -0.503 OA
ATOM     34  H   LIG    1        4.234   2.486   1.590  0.00  0.00    +0.292 HD
ENDBRANCH  26  33
ENDBRANCH  22  25
ENDBRANCH  20  22
ENDBRANCH   3  20
TORSDOF 8