REMARK  Name = BDB012238
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.442  -2.869   1.381  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1        1.849  -1.886   1.998  0.00  0.00    +0.224 C 
ATOM      3  N   LIG    1        1.166  -0.688   2.017  0.00  0.00    -0.312 N 
ATOM      4  H   LIG    1        1.470   0.015   2.680  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.092  -0.501   1.314  0.00  0.00    +0.073 C 
ATOM      6  C   LIG    1       -0.274   0.974   0.942  0.00  0.00    +0.024 C 
ATOM      7  C   LIG    1       -1.604   1.216   0.232  0.00  0.00    +0.027 C 
ATOM      8  C   LIG    1       -2.786   0.693   1.060  0.00  0.00    +0.092 C 
ATOM      9  C   LIG    1       -2.606  -0.777   1.464  0.00  0.00    +0.027 C 
ATOM     10  C   LIG    1       -1.266  -1.006   2.162  0.00  0.00    +0.024 C 
BRANCH   8  11
ATOM     11  N   LIG    1       -4.068   0.955   0.439  0.00  0.00    -0.289 N 
ATOM     12  C   LIG    1       -4.565   0.450  -0.777  0.00  0.00    +0.071 A 
ATOM     13  C   LIG    1       -5.844   0.986  -0.962  0.00  0.00    +0.067 A 
ATOM     14  C   LIG    1       -6.626   0.701  -2.058  0.00  0.00    +0.029 A 
ATOM     15  C   LIG    1       -6.083  -0.166  -3.009  0.00  0.00    +0.022 A 
ATOM     16  C   LIG    1       -4.795  -0.711  -2.831  0.00  0.00    +0.043 A 
ATOM     17 CL   LIG    1       -4.163  -1.775  -4.029  0.00  0.00    -0.083 Cl
ATOM     18  N   LIG    1       -6.135   1.807   0.117  0.00  0.00    -0.306 N 
ATOM     19  H   LIG    1       -6.978   2.336   0.275  0.00  0.00    +0.170 HD
ATOM     20  C   LIG    1       -4.018  -0.407  -1.708  0.00  0.00    +0.048 A 
ATOM     21  C   LIG    1       -5.049   1.807   1.002  0.00  0.00    +0.328 A 
ATOM     22  O   LIG    1       -4.989   2.432   2.047  0.00  0.00    -0.247 OA
ENDBRANCH   8  11
ENDBRANCH   3   5
BRANCH   2  23
ATOM     23  C   LIG    1        3.095  -1.957   2.871  0.00  0.00    +0.173 C 
BRANCH  23  24
ATOM     24  S   LIG    1        3.942  -0.359   3.082  0.00  0.00    -0.078 S 
BRANCH  24  25
ATOM     25  C   LIG    1        4.486  -0.074   1.458  0.00  0.00    +0.170 A 
ATOM     26  N   LIG    1        5.074   1.144   1.316  0.00  0.00    -0.301 N 
ATOM     27  H   LIG    1        5.161   1.751   2.117  0.00  0.00    +0.171 HD
ATOM     28  C   LIG    1        5.578   1.591   0.124  0.00  0.00    +0.260 A 
ATOM     29  O   LIG    1        6.110   2.689   0.010  0.00  0.00    -0.267 OA
ATOM     30  C   LIG    1        5.434   0.664  -1.014  0.00  0.00    +0.065 A 
ATOM     31  C   LIG    1        4.814  -0.565  -0.766  0.00  0.00    +0.079 A 
ATOM     32  C   LIG    1        4.655  -1.459  -1.826  0.00  0.00    +0.028 A 
ATOM     33  C   LIG    1        5.113  -1.130  -3.106  0.00  0.00    +0.002 A 
ATOM     34  C   LIG    1        5.733   0.100  -3.337  0.00  0.00    +0.001 A 
ATOM     35  C   LIG    1        5.896   1.004  -2.288  0.00  0.00    +0.015 A 
ATOM     36  N   LIG    1        4.341  -0.928   0.506  0.00  0.00    -0.223 NA
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   2  23
TORSDOF 5