REMARK  Name = BDB054030
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.849  -0.469   0.128  0.00  0.00    +0.234 A 
ATOM      2  N   LIG    1       -1.447   0.431  -0.761  0.00  0.00    -0.133 NA
ATOM      3  N   LIG    1       -0.661   1.272  -0.055  0.00  0.00    -0.260 N 
ATOM      4  C   LIG    1       -0.496   0.869   1.256  0.00  0.00    +0.044 A 
ATOM      5  C   LIG    1       -1.299  -0.249   1.399  0.00  0.00    +0.091 A 
ENDROOT
BRANCH   1   6
ATOM      6  O   LIG    1       -2.676  -1.417  -0.358  0.00  0.00    -0.473 OA
BRANCH   6   8
ATOM      7  C   LIG    1       -3.284  -3.709  -0.316  0.00  0.00    +0.051 C 
ATOM      8  C   LIG    1       -2.998  -2.478   0.541  0.00  0.00    +0.169 C 
ATOM      9  C   LIG    1       -4.234  -2.112   1.359  0.00  0.00    +0.051 C 
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   3  10
ATOM     10  C   LIG    1       -0.089   2.427  -0.744  0.00  0.00    +0.180 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -1.150   3.448  -1.090  0.00  0.00    -0.008 A 
ATOM     12  C   LIG    1       -1.681   3.586  -2.384  0.00  0.00    +0.047 A 
ATOM     13 CL   LIG    1       -1.127   2.633  -3.714  0.00  0.00    -0.083 Cl
ATOM     14  C   LIG    1       -2.680   4.529  -2.648  0.00  0.00    +0.040 A 
ATOM     15  C   LIG    1       -3.157   5.339  -1.623  0.00  0.00    +0.042 A 
ATOM     16 CL   LIG    1       -4.385   6.499  -1.950  0.00  0.00    -0.083 Cl
ATOM     17  C   LIG    1       -2.646   5.221  -0.335  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1       -1.649   4.280  -0.069  0.00  0.00    +0.008 A 
ENDBRANCH  10  11
ENDBRANCH   3  10
BRANCH   4  19
ATOM     19  C   LIG    1        0.377   1.534   2.271  0.00  0.00    +0.064 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.613   0.699   2.603  0.00  0.00    +0.103 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.645   0.700   1.495  0.00  0.00    +0.232 C 
ATOM     22  N   LIG    1        3.609  -0.306   1.620  0.00  0.00    -0.190 N 
ATOM     23  H   LIG    1        3.530  -1.042   2.316  0.00  0.00    +0.176 HD
ATOM     24  O   LIG    1        2.649   1.504   0.575  0.00  0.00    -0.274 OA
BRANCH  22  25
ATOM     25  S   LIG    1        4.960  -0.446   0.671  0.00  0.00    +0.049 S 
ATOM     26  O   LIG    1        5.650  -1.616   1.180  0.00  0.00    -0.155 OA
ATOM     27  O   LIG    1        5.637   0.833   0.661  0.00  0.00    -0.155 OA
BRANCH  25  28
ATOM     28  C   LIG    1        4.340  -0.804  -0.983  0.00  0.00    +0.223 C 
BRANCH  28  29
ATOM     29  C   LIG    1        3.267  -1.863  -0.950  0.00  0.00    -0.025 A 
ATOM     30  C   LIG    1        3.571  -3.198  -0.644  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1        2.568  -4.170  -0.633  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        1.255  -3.824  -0.941  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        0.943  -2.506  -1.263  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        1.941  -1.530  -1.265  0.00  0.00    +0.005 A 
ENDBRANCH  28  29
ENDBRANCH  25  28
ENDBRANCH  22  25
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 10