REMARK  Name = BDB061031
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.171  -3.330   4.621  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1       -0.184  -2.313   3.583  0.00  0.00    -0.005 A 
ATOM      3  C   LIG    1        0.754  -1.542   2.913  0.00  0.00    +0.198 A 
ATOM      4  N   LIG    1        0.472  -0.619   1.954  0.00  0.00    -0.212 NA
ATOM      5  C   LIG    1       -0.811  -0.477   1.589  0.00  0.00    +0.127 A 
ATOM      6  C   LIG    1       -1.832  -1.192   2.194  0.00  0.00    +0.044 A 
ATOM      7  C   LIG    1       -1.513  -2.114   3.200  0.00  0.00    +0.010 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1       -0.964   0.404   0.522  0.00  0.00    -0.269 N 
ATOM      9  H   LIG    1       -0.066   0.761   0.193  0.00  0.00    +0.156 HD
ATOM     10  C   LIG    1       -2.106   0.693  -0.192  0.00  0.00    +0.240 C 
ATOM     11  O   LIG    1       -3.234   0.287   0.079  0.00  0.00    -0.273 OA
BRANCH  10  12
ATOM     12  C   LIG    1       -1.813   1.617  -1.379  0.00  0.00    +0.243 C 
BRANCH  12  13
ATOM     13  N   LIG    1       -2.961   1.706  -2.271  0.00  0.00    -0.219 N 
ATOM     14  C   LIG    1       -3.203   0.653  -3.152  0.00  0.00    +0.288 A 
ATOM     15  O   LIG    1       -2.446  -0.311  -3.261  0.00  0.00    -0.265 OA
ATOM     16  C   LIG    1       -4.444   0.760  -3.971  0.00  0.00    +0.126 A 
ATOM     17 CL   LIG    1       -4.782  -0.538  -5.063  0.00  0.00    -0.076 Cl
ATOM     18  C   LIG    1       -5.237   1.824  -3.842  0.00  0.00    +0.084 A 
ATOM     19 CL   LIG    1       -6.691   2.107  -4.709  0.00  0.00    -0.080 Cl
ATOM     20  C   LIG    1       -4.817   2.859  -2.889  0.00  0.00    +0.154 A 
ATOM     21  N   LIG    1       -3.755   2.821  -2.151  0.00  0.00    -0.175 NA
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   5   8
BRANCH   3  22
ATOM     22  S   LIG    1        2.521  -1.713   3.161  0.00  0.00    +0.076 S 
ATOM     23  O   LIG    1        2.855  -0.924   4.327  0.00  0.00    -0.152 OA
ATOM     24  O   LIG    1        2.866  -3.116   3.060  0.00  0.00    -0.152 OA
BRANCH  22  25
ATOM     25  N   LIG    1        3.182  -0.903   1.806  0.00  0.00    -0.188 NA
ATOM     26  H   LIG    1        2.660  -0.024   1.691  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        3.294  -1.654   0.529  0.00  0.00    +0.112 C 
BRANCH  27  28
ATOM     28  C   LIG    1        2.392  -1.119  -0.589  0.00  0.00    +0.072 C 
BRANCH  28  29
ATOM     29  C   LIG    1        2.617   0.339  -0.911  0.00  0.00    +0.043 A 
ATOM     30  N   LIG    1        1.695   1.233  -0.457  0.00  0.00    -0.260 NA
ATOM     31  C   LIG    1        1.945   2.544  -0.696  0.00  0.00    +0.111 A 
ATOM     32  C   LIG    1        3.051   3.010  -1.387  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1        3.969   2.080  -1.859  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1        3.755   0.727  -1.617  0.00  0.00    +0.023 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 8