REMARK  Name = BDB022170
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.966  -1.662   0.863  0.00  0.00    +0.083 C 
ATOM      2  C   LIG    1       -2.311  -1.281   0.183  0.00  0.00    +0.171 C 
ATOM      3  C   LIG    1       -2.719  -2.252  -0.960  0.00  0.00    +0.240 C 
ATOM      4  O   LIG    1       -3.312  -1.863  -1.970  0.00  0.00    -0.273 OA
ATOM      5  N   LIG    1       -2.487  -3.599  -0.771  0.00  0.00    -0.269 N 
ATOM      6  H   LIG    1       -2.862  -4.240  -1.458  0.00  0.00    +0.156 HD
ATOM      7  C   LIG    1       -1.596  -3.993   0.196  0.00  0.00    +0.127 A 
ATOM      8  N   LIG    1       -1.225  -5.260   0.540  0.00  0.00    -0.253 N 
ATOM      9  C   LIG    1       -1.708  -6.514   0.017  0.00  0.00    +0.174 C 
ATOM     10  N   LIG    1       -0.303  -5.279   1.526  0.00  0.00    -0.175 NA
ATOM     11  C   LIG    1       -0.066  -3.986   1.792  0.00  0.00    +0.066 A 
ATOM     12  C   LIG    1        0.932  -3.599   2.819  0.00  0.00    +0.068 C 
ATOM     13  C   LIG    1       -0.852  -3.141   0.975  0.00  0.00    +0.025 A 
ENDROOT
BRANCH   1  18
ATOM     14  C   LIG    1        2.000   0.565  -0.062  0.00  0.00    +0.162 A 
ATOM     15  C   LIG    1        2.461  -0.010  -1.258  0.00  0.00    +0.162 A 
ATOM     16  C   LIG    1        1.816  -1.140  -1.766  0.00  0.00    +0.050 A 
ATOM     17  C   LIG    1        0.723  -1.699  -1.094  0.00  0.00    +0.008 A 
ATOM     18  C   LIG    1        0.269  -1.160   0.118  0.00  0.00    -0.034 A 
ATOM     19  C   LIG    1        0.935  -0.028   0.626  0.00  0.00    +0.053 A 
BRANCH  15  20
ATOM     20  O   LIG    1        3.519   0.620  -1.866  0.00  0.00    -0.491 OA
ATOM     21  C   LIG    1        4.116  -0.030  -2.978  0.00  0.00    +0.277 C 
ENDBRANCH  15  20
BRANCH  14  22
ATOM     22  O   LIG    1        2.652   1.694   0.367  0.00  0.00    -0.488 OA
BRANCH  22  23
ATOM     23  C   LIG    1        1.950   2.538   1.281  0.00  0.00    +0.229 C 
BRANCH  23  25
ATOM     24  C   LIG    1        2.558   4.631  -0.004  0.00  0.00    +0.007 C 
ATOM     25  C   LIG    1        2.644   3.897   1.327  0.00  0.00    +0.038 C 
ENDBRANCH  23  25
ENDBRANCH  22  23
ENDBRANCH  14  22
ENDBRANCH   1  18
BRANCH   2  26
ATOM     26  N   LIG    1       -2.357   0.094  -0.319  0.00  0.00    -0.299 N 
ATOM     27  H   LIG    1       -2.567   0.214  -1.305  0.00  0.00    +0.150 HD
ATOM     28  C   LIG    1       -2.273   1.176   0.522  0.00  0.00    +0.245 C 
ATOM     29  O   LIG    1       -2.234   1.076   1.742  0.00  0.00    -0.270 OA
BRANCH  28  30
ATOM     30  C   LIG    1       -2.208   2.512  -0.124  0.00  0.00    +0.037 A 
ATOM     31  C   LIG    1       -1.584   2.695  -1.366  0.00  0.00    +0.014 A 
ATOM     32  C   LIG    1       -1.502   3.974  -1.923  0.00  0.00    +0.021 A 
ATOM     33  C   LIG    1       -2.034   5.066  -1.238  0.00  0.00    +0.041 A 
ATOM     34 CL   LIG    1       -1.925   6.639  -1.923  0.00  0.00    -0.084 Cl
ATOM     35  C   LIG    1       -2.644   4.893   0.004  0.00  0.00    +0.021 A 
ATOM     36  C   LIG    1       -2.725   3.616   0.565  0.00  0.00    +0.014 A 
ENDBRANCH  28  30
ENDBRANCH   2  26
TORSDOF 7