REMARK  Name = BDB055517
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.259   0.221   0.022  0.00  0.00    -0.267 N 
ATOM      2  C   LIG    1       -1.186  -0.090   0.042  0.00  0.00    +0.163 C 
ATOM      3  C   LIG    1       -1.827   0.689  -1.124  0.00  0.00    +0.099 C 
ATOM      4  N   LIG    1       -1.940   1.985  -1.125  0.00  0.00    -0.242 NA
ATOM      5  C   LIG    1       -1.489   2.758  -0.039  0.00  0.00    +0.078 A 
ATOM      6  C   LIG    1       -0.271   2.582   0.644  0.00  0.00    +0.062 A 
ATOM      7  C   LIG    1        0.096   3.460   1.679  0.00  0.00    +0.016 A 
ATOM      8  C   LIG    1       -0.751   4.503   2.053  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -1.957   4.678   1.383  0.00  0.00    +0.043 A 
ATOM     10 CL   LIG    1       -3.005   5.965   1.834  0.00  0.00    -0.083 Cl
ATOM     11  C   LIG    1       -2.320   3.820   0.344  0.00  0.00    +0.048 A 
ATOM     12  C   LIG    1        0.706   1.520   0.298  0.00  0.00    +0.250 C 
ATOM     13  O   LIG    1        1.890   1.847   0.255  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  14
ATOM     14  C   LIG    1       -1.606  -1.530   0.351  0.00  0.00    -0.021 A 
ATOM     15  C   LIG    1       -1.554  -2.595  -0.565  0.00  0.00    +0.007 A 
ATOM     16  C   LIG    1       -1.943  -3.890  -0.201  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1       -2.384  -4.147   1.092  0.00  0.00    +0.041 A 
ATOM     18 CL   LIG    1       -2.855  -5.739   1.538  0.00  0.00    -0.084 Cl
ATOM     19  C   LIG    1       -2.436  -3.120   2.026  0.00  0.00    +0.020 A 
ATOM     20  C   LIG    1       -2.048  -1.827   1.659  0.00  0.00    +0.007 A 
ENDBRANCH   2  14
BRANCH   3  21
ATOM     21  S   LIG    1       -2.398  -0.162  -2.555  0.00  0.00    -0.111 S 
ATOM     22  C   LIG    1       -2.503   1.188  -3.749  0.00  0.00    +0.091 C 
ENDBRANCH   3  21
BRANCH   1  23
ATOM     23  C   LIG    1        1.272  -0.750  -0.460  0.00  0.00    +0.216 C 
BRANCH  23  24
ATOM     24  C   LIG    1        2.220  -1.204   0.653  0.00  0.00    -0.016 A 
ATOM     25  C   LIG    1        3.476  -0.609   0.859  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        4.313  -1.031   1.896  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1        3.903  -2.055   2.743  0.00  0.00    +0.041 A 
ATOM     28 CL   LIG    1        4.930  -2.573   4.022  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1        2.664  -2.661   2.562  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1        1.828  -2.237   1.525  0.00  0.00    +0.007 A 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     31  C   LIG    1        1.955  -0.369  -1.799  0.00  0.00    +0.332 C 
ATOM     32  O   LIG    1        2.964  -0.902  -2.249  0.00  0.00    -0.248 OA
BRANCH  31  34
ATOM     33  C   LIG    1        1.781   0.943  -3.738  0.00  0.00    +0.280 C 
ATOM     34  O   LIG    1        1.209   0.546  -2.492  0.00  0.00    -0.466 OA
ENDBRANCH  31  34
ENDBRANCH  23  31
ENDBRANCH   1  23
TORSDOF 6