REMARK  Name = BDB053936
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.135   0.417  -0.832  0.00  0.00    -0.278 N 
ATOM      2  H   LIG    1        0.545  -0.099  -1.473  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1        0.602   1.551  -0.235  0.00  0.00    +0.222 C 
ATOM      4  O   LIG    1        1.181   2.334   0.509  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        2.322  -2.089  -2.273  0.00  0.00    +0.068 C 
ATOM      6  C   LIG    1        2.981  -1.173  -1.305  0.00  0.00    +0.067 A 
ATOM      7  C   LIG    1        2.424  -0.067  -0.686  0.00  0.00    +0.095 A 
ATOM      8  S   LIG    1        3.570   0.652   0.339  0.00  0.00    -0.052 S 
ATOM      9  C   LIG    1        4.740  -0.530  -0.099  0.00  0.00    +0.110 A 
ATOM     10  N   LIG    1        4.299  -1.427  -0.962  0.00  0.00    -0.242 NA
BRANCH   9  11
ATOM     11  C   LIG    1        6.111  -0.531   0.457  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1        6.591   0.446   1.345  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1        7.901   0.393   1.839  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1        8.750  -0.639   1.450  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1       10.357  -0.703   2.057  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1        8.301  -1.619   0.571  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1        6.992  -1.563   0.080  0.00  0.00    +0.012 A 
ENDBRANCH   9  11
ENDBRANCH   1   7
BRANCH   3  18
ATOM     18  C   LIG    1       -0.871   1.734  -0.583  0.00  0.00    +0.093 C 
ATOM     19  C   LIG    1       -1.703   0.744   0.239  0.00  0.00    +0.117 C 
ATOM     20  N   LIG    1       -3.126   0.894  -0.111  0.00  0.00    -0.329 N 
ATOM     21  C   LIG    1       -3.662   2.246   0.155  0.00  0.00    +0.105 C 
ATOM     22  C   LIG    1       -2.848   3.286  -0.617  0.00  0.00    +0.020 C 
ATOM     23  C   LIG    1       -1.355   3.166  -0.320  0.00  0.00    +0.016 C 
BRANCH  20  24
ATOM     24  C   LIG    1       -4.004  -0.127   0.297  0.00  0.00    +0.030 A 
ATOM     25  C   LIG    1       -5.231  -0.278  -0.373  0.00  0.00    +0.038 A 
ATOM     26  C   LIG    1       -6.144  -1.281  -0.018  0.00  0.00    +0.061 A 
ATOM     27  C   LIG    1       -5.837  -2.160   1.023  0.00  0.00    +0.015 A 
ATOM     28  C   LIG    1       -4.625  -2.033   1.695  0.00  0.00    +0.003 A 
ATOM     29  C   LIG    1       -3.720  -1.029   1.332  0.00  0.00    +0.023 A 
BRANCH  26  30
ATOM     30  C   LIG    1       -7.416  -1.370  -0.774  0.00  0.00    +0.337 C 
ATOM     31  O   LIG    1       -7.763  -0.635  -1.681  0.00  0.00    -0.245 OA
BRANCH  30  32
ATOM     32  O   LIG    1       -8.200  -2.381  -0.359  0.00  0.00    -0.477 OA
ATOM     33  H   LIG    1       -8.988  -2.316  -0.939  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  26  30
ENDBRANCH  20  24
ENDBRANCH   3  18
TORSDOF 6