REMARK  Name = BDB054012
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.451  -1.026   0.658  0.00  0.00    +0.041 A 
ATOM      2  N   LIG    1       -2.117   0.041   0.109  0.00  0.00    -0.263 N 
ATOM      3  N   LIG    1       -3.388  -0.248  -0.233  0.00  0.00    -0.171 NA
ATOM      4  C   LIG    1       -3.578  -1.523   0.142  0.00  0.00    +0.093 A 
ATOM      5  C   LIG    1       -2.381  -2.045   0.701  0.00  0.00    +0.053 A 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -4.868  -2.198  -0.047  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1       -5.895  -1.579  -0.777  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1       -7.127  -2.211  -0.966  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -7.351  -3.474  -0.424  0.00  0.00    +0.000 A 
ATOM     10  C   LIG    1       -6.346  -4.103   0.306  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -5.112  -3.470   0.494  0.00  0.00    +0.010 A 
ENDBRANCH   4   6
BRANCH   1  12
ATOM     12  C   LIG    1       -0.029  -1.014   1.110  0.00  0.00    +0.064 C 
BRANCH  12  13
ATOM     13  C   LIG    1        0.927  -1.371  -0.023  0.00  0.00    +0.103 C 
BRANCH  13  16
ATOM     14  N   LIG    1        3.275  -1.799  -0.528  0.00  0.00    -0.190 N 
ATOM     15  H   LIG    1        2.963  -2.104  -1.446  0.00  0.00    +0.176 HD
ATOM     16  C   LIG    1        2.367  -1.342   0.437  0.00  0.00    +0.232 C 
ATOM     17  O   LIG    1        2.721  -0.913   1.524  0.00  0.00    -0.274 OA
BRANCH  14  18
ATOM     18  S   LIG    1        4.873  -2.121  -0.249  0.00  0.00    +0.045 S 
ATOM     19  O   LIG    1        5.385  -2.585  -1.523  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1        4.963  -2.965   0.920  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        5.607  -0.525   0.112  0.00  0.00    +0.188 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.757   0.409  -1.085  0.00  0.00    +0.024 C 
BRANCH  22  23
ATOM     23  C   LIG    1        4.444   1.038  -1.554  0.00  0.00    +0.001 C 
BRANCH  23  25
ATOM     24  C   LIG    1        3.390   2.733  -3.094  0.00  0.00    +0.004 C 
ATOM     25  C   LIG    1        4.692   2.111  -2.615  0.00  0.00    -0.003 C 
ENDBRANCH  23  25
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  14  18
ENDBRANCH  13  16
ENDBRANCH  12  13
ENDBRANCH   1  12
BRANCH   2  26
ATOM     26  C   LIG    1       -1.607   1.381  -0.185  0.00  0.00    +0.180 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -1.520   2.252   1.047  0.00  0.00    -0.008 A 
ATOM     28  C   LIG    1       -0.338   2.912   1.429  0.00  0.00    +0.047 A 
ATOM     29 CL   LIG    1        1.129   2.766   0.525  0.00  0.00    -0.083 Cl
ATOM     30  C   LIG    1       -0.305   3.722   2.569  0.00  0.00    +0.040 A 
ATOM     31  C   LIG    1       -1.457   3.892   3.332  0.00  0.00    +0.042 A 
ATOM     32 CL   LIG    1       -1.415   4.890   4.732  0.00  0.00    -0.083 Cl
ATOM     33  C   LIG    1       -2.642   3.264   2.966  0.00  0.00    +0.020 A 
ATOM     34  C   LIG    1       -2.675   2.455   1.828  0.00  0.00    +0.008 A 
ENDBRANCH  26  27
ENDBRANCH   2  26
TORSDOF 11