REMARK  Name = BDB053940
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.463   0.635   2.104  0.00  0.00    -0.310 N 
ATOM      2  H   LIG    1        0.710   0.987   1.189  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1       -0.634   1.148   2.755  0.00  0.00    +0.218 C 
ATOM      4  O   LIG    1       -0.822   0.979   3.957  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.624   1.915   1.893  0.00  0.00    +0.092 C 
ATOM      6  C   LIG    1       -2.256   0.982   0.858  0.00  0.00    +0.117 C 
ATOM      7  N   LIG    1       -3.224   1.728   0.031  0.00  0.00    -0.329 N 
ATOM      8  C   LIG    1       -2.652   2.894  -0.669  0.00  0.00    +0.105 C 
ATOM      9  C   LIG    1       -2.022   3.851   0.345  0.00  0.00    +0.020 C 
ATOM     10  C   LIG    1       -0.993   3.139   1.220  0.00  0.00    +0.016 C 
BRANCH   7  11
ATOM     11  C   LIG    1       -4.104   0.976  -0.769  0.00  0.00    +0.030 A 
ATOM     12  C   LIG    1       -3.881  -0.362  -1.123  0.00  0.00    +0.038 A 
ATOM     13  C   LIG    1       -4.797  -1.074  -1.915  0.00  0.00    +0.061 A 
ATOM     14  C   LIG    1       -5.964  -0.451  -2.364  0.00  0.00    +0.015 A 
ATOM     15  C   LIG    1       -6.212   0.873  -2.016  0.00  0.00    +0.003 A 
ATOM     16  C   LIG    1       -5.293   1.571  -1.228  0.00  0.00    +0.023 A 
BRANCH  13  17
ATOM     17  C   LIG    1       -4.481  -2.484  -2.249  0.00  0.00    +0.337 C 
ATOM     18  O   LIG    1       -3.489  -3.095  -1.895  0.00  0.00    -0.245 OA
BRANCH  17  19
ATOM     19  O   LIG    1       -5.422  -3.066  -3.013  0.00  0.00    -0.477 OA
ATOM     20  H   LIG    1       -5.086  -3.977  -3.147  0.00  0.00    +0.295 HD
ENDBRANCH  17  19
ENDBRANCH  13  17
ENDBRANCH   7  11
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  C   LIG    1        1.494  -0.050   2.852  0.00  0.00    +0.148 C 
BRANCH  21  24
ATOM     22  C   LIG    1        1.133  -2.810   1.233  0.00  0.00    +0.066 C 
ATOM     23  C   LIG    1        2.288  -1.873   1.182  0.00  0.00    +0.051 A 
ATOM     24  C   LIG    1        2.427  -0.690   1.884  0.00  0.00    +0.030 A 
ATOM     25  S   LIG    1        3.921   0.045   1.482  0.00  0.00    -0.070 S 
ATOM     26  C   LIG    1        4.289  -1.253   0.411  0.00  0.00    +0.109 A 
ATOM     27  N   LIG    1        3.350  -2.178   0.348  0.00  0.00    -0.244 NA
BRANCH  26  28
ATOM     28  C   LIG    1        5.546  -1.307  -0.367  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1        5.752  -2.392  -1.241  0.00  0.00    +0.012 A 
ATOM     30  C   LIG    1        6.919  -2.501  -2.006  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        7.901  -1.522  -1.906  0.00  0.00    +0.041 A 
ATOM     32 CL   LIG    1        9.337  -1.650  -2.844  0.00  0.00    -0.084 Cl
ATOM     33  C   LIG    1        7.725  -0.439  -1.050  0.00  0.00    +0.020 A 
ATOM     34  C   LIG    1        6.556  -0.333  -0.286  0.00  0.00    +0.012 A 
ENDBRANCH  26  28
ENDBRANCH  21  24
ENDBRANCH   1  21
TORSDOF 7