REMARK  Name = BDB039002
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        5.780   1.909  -0.987  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1        5.026   0.749  -0.975  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1        3.596   0.887  -0.724  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1        2.875  -0.408  -0.450  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        3.535  -1.657  -0.509  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        2.843  -2.846  -0.237  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1        1.481  -2.844   0.076  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        0.832  -1.603   0.117  0.00  0.00    +0.069 A 
ATOM      9  N   LIG    1       -0.473  -1.222   0.389  0.00  0.00    -0.323 N 
ATOM     10  C   LIG    1       -0.544   0.153   0.249  0.00  0.00    +0.114 A 
ATOM     11  N   LIG    1        0.639   0.647  -0.056  0.00  0.00    -0.232 NA
ATOM     12  C   LIG    1        5.012  -1.706  -0.810  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        1.499  -0.413  -0.142  0.00  0.00    +0.094 A 
ATOM     14  C   LIG    1        5.467  -0.487  -1.609  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1        5.352   3.009  -0.658  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  C   LIG    1       -1.769   1.011   0.416  0.00  0.00    +0.055 C 
ATOM     17  C   LIG    1       -1.954   1.935  -0.801  0.00  0.00    +0.012 C 
ATOM     18  C   LIG    1       -3.170   2.844  -0.633  0.00  0.00    +0.015 C 
ATOM     19  C   LIG    1       -3.090   3.654   0.665  0.00  0.00    +0.098 C 
ATOM     20  C   LIG    1       -2.883   2.750   1.884  0.00  0.00    +0.015 C 
ATOM     21  C   LIG    1       -1.669   1.838   1.708  0.00  0.00    +0.012 C 
BRANCH  19  22
ATOM     22  C   LIG    1       -4.319   4.514   0.840  0.00  0.00    +0.308 C 
ATOM     23  O   LIG    1       -4.337   5.732   0.905  0.00  0.00    -0.251 OA
BRANCH  22  24
ATOM     24  O   LIG    1       -5.464   3.812   0.927  0.00  0.00    -0.480 OA
ATOM     25  H   LIG    1       -6.151   4.503   1.037  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  19  22
ENDBRANCH  10  16
BRANCH   1  27
ATOM     26  C   LIG    1        7.870   2.873  -1.423  0.00  0.00    +0.282 C 
ATOM     27  O   LIG    1        7.059   1.698  -1.406  0.00  0.00    -0.454 OA
ENDBRANCH   1  27
BRANCH   9  28
ATOM     28  C   LIG    1       -1.542  -2.167   0.726  0.00  0.00    +0.107 C 
ATOM     29  C   LIG    1       -2.212  -1.864   2.071  0.00  0.00    +0.033 C 
BRANCH  28  30
ATOM     30  C   LIG    1       -2.518  -2.332  -0.445  0.00  0.00    +0.168 C 
BRANCH  30  31
ATOM     31  N   LIG    1       -3.459  -3.420  -0.247  0.00  0.00    -0.268 N 
ATOM     32  N   LIG    1       -3.003  -4.685  -0.159  0.00  0.00    -0.178 NA
ATOM     33  C   LIG    1       -4.117  -5.407   0.012  0.00  0.00    +0.154 A 
ATOM     34  C   LIG    1       -5.270  -4.604   0.037  0.00  0.00    +0.078 A 
ATOM     35 CL   LIG    1       -6.863  -5.132   0.236  0.00  0.00    -0.080 Cl
ATOM     36  C   LIG    1       -4.815  -3.320  -0.133  0.00  0.00    +0.128 A 
ENDBRANCH  30  31
ENDBRANCH  28  30
ENDBRANCH   9  28
TORSDOF 7