REMARK  Name = BDB049857
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.432  -0.266   0.389  0.00  0.00    +0.001 A 
ATOM      2  C   LIG    1       -1.080  -1.634   0.608  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1        0.143  -1.861  -0.035  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1        0.765  -3.121  -0.022  0.00  0.00    +0.026 A 
ATOM      5  C   LIG    1        0.132  -4.166   0.658  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1       -1.081  -3.965   1.305  0.00  0.00    +0.001 A 
ATOM      7  N   LIG    1        0.525  -0.660  -0.603  0.00  0.00    -0.342 N 
ATOM      8  C   LIG    1       -1.696  -2.709   1.287  0.00  0.00    +0.010 A 
ATOM      9  C   LIG    1       -0.421   0.305  -0.348  0.00  0.00    +0.095 A 
ENDROOT
BRANCH   1  14
ATOM     10  O   LIG    1       -4.957   3.977  -1.746  0.00  0.00    -0.262 OA
ATOM     11  C   LIG    1       -4.549   3.157  -0.942  0.00  0.00    +0.283 C 
ATOM     12  S   LIG    1       -3.139   2.150  -1.187  0.00  0.00    -0.026 S 
ATOM     13  C   LIG    1       -3.326   1.371   0.341  0.00  0.00    +0.080 C 
ATOM     14  C   LIG    1       -2.596   0.393   0.895  0.00  0.00    +0.030 C 
ATOM     15  C   LIG    1       -4.525   1.918   1.032  0.00  0.00    +0.258 C 
ATOM     16  O   LIG    1       -4.939   1.561   2.124  0.00  0.00    -0.269 OA
ATOM     17  N   LIG    1       -5.105   2.881   0.264  0.00  0.00    -0.243 N 
ATOM     18  H   LIG    1       -5.935   3.362   0.569  0.00  0.00    +0.159 HD
ENDBRANCH   1  14
BRANCH   7  19
ATOM     19  C   LIG    1        1.728  -0.426  -1.393  0.00  0.00    +0.157 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.772   0.336  -0.614  0.00  0.00    -0.026 A 
ATOM     21  C   LIG    1        3.073   1.667  -0.944  0.00  0.00    +0.025 A 
ATOM     22  C   LIG    1        4.037   2.370  -0.220  0.00  0.00    +0.041 A 
ATOM     23 CL   LIG    1        4.394   4.001  -0.637  0.00  0.00    -0.084 Cl
ATOM     24  C   LIG    1        4.711   1.764   0.837  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1        4.418   0.443   1.175  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        3.456  -0.266   0.454  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH   7  19
TORSDOF 3