REMARK  Name = BDB001694
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.677   1.049  -1.077  0.00  0.00    +0.206 A 
ATOM      2  C   LIG    1        0.264   1.836  -0.393  0.00  0.00    +0.183 A 
ATOM      3  N   LIG    1        0.480   3.144  -0.666  0.00  0.00    -0.224 NA
ATOM      4  C   LIG    1       -0.230   3.661  -1.684  0.00  0.00    +0.092 A 
ATOM      5  C   LIG    1       -1.139   2.877  -2.432  0.00  0.00    +0.092 A 
ATOM      6  C   LIG    1       -1.831   3.460  -3.486  0.00  0.00    +0.030 A 
ATOM      7  C   LIG    1       -1.650   4.803  -3.818  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -0.761   5.576  -3.083  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -0.059   4.998  -2.024  0.00  0.00    +0.030 A 
ATOM     10  N   LIG    1       -1.348   1.582  -2.135  0.00  0.00    -0.224 NA
ENDROOT
BRANCH   2  11
ATOM     11  N   LIG    1        1.153   1.297   0.624  0.00  0.00    -0.289 N 
ATOM     12  C   LIG    1        1.511   0.014   0.740  0.00  0.00    +0.183 A 
ATOM     13  N   LIG    1        2.196  -0.120   1.891  0.00  0.00    -0.334 N 
ATOM     14  C   LIG    1        2.361   1.127   2.461  0.00  0.00    +0.105 A 
ATOM     15  C   LIG    1        1.739   2.024   1.641  0.00  0.00    +0.112 A 
BRANCH  13  16
ATOM     16  C   LIG    1        2.518  -1.413   2.481  0.00  0.00    +0.157 C 
BRANCH  16  17
ATOM     17  C   LIG    1        3.346  -2.212   1.510  0.00  0.00    -0.028 A 
ATOM     18  C   LIG    1        2.773  -3.283   0.806  0.00  0.00    +0.005 A 
ATOM     19  C   LIG    1        3.531  -4.011  -0.112  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1        4.864  -3.675  -0.338  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1        5.442  -2.611   0.350  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1        4.687  -1.879   1.269  0.00  0.00    +0.005 A 
ENDBRANCH  16  17
ENDBRANCH  13  16
ENDBRANCH   2  11
BRANCH   1  23
ATOM     23  N   LIG    1       -1.087  -0.210  -0.816  0.00  0.00    -0.074 NA
BRANCH  23  25
ATOM     24  O   LIG    1       -1.630   0.452   1.637  0.00  0.00    -0.148 OA
ATOM     25  S   LIG    1       -1.486  -0.634   0.670  0.00  0.00    +0.093 S 
ATOM     26  O   LIG    1       -0.693  -1.758   1.173  0.00  0.00    -0.148 OA
BRANCH  25  27
ATOM     27  C   LIG    1       -3.159  -1.298   0.573  0.00  0.00    +0.111 A 
ATOM     28  C   LIG    1       -3.379  -2.674   0.660  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1       -4.685  -3.160   0.589  0.00  0.00    +0.022 A 
ATOM     30  C   LIG    1       -5.751  -2.271   0.436  0.00  0.00    +0.041 A 
ATOM     31 CL   LIG    1       -7.360  -2.877   0.350  0.00  0.00    -0.084 Cl
ATOM     32  C   LIG    1       -5.526  -0.895   0.355  0.00  0.00    +0.022 A 
ATOM     33  C   LIG    1       -4.223  -0.403   0.426  0.00  0.00    +0.030 A 
ENDBRANCH  25  27
ENDBRANCH  23  25
ENDBRANCH   1  23
TORSDOF 6