REMARK  Name = BDB039927
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.933  -0.998  -0.559  0.00  0.00    -0.263 N 
ATOM      2  C   LIG    1        2.065  -1.497  -1.214  0.00  0.00    +0.251 C 
ATOM      3  O   LIG    1        2.191  -2.386  -2.035  0.00  0.00    -0.270 OA
ATOM      4  C   LIG    1        3.214  -0.717  -0.737  0.00  0.00    +0.043 A 
ATOM      5  C   LIG    1        4.548  -0.836  -1.089  0.00  0.00    +0.018 A 
ATOM      6  C   LIG    1        5.506   0.025  -0.513  0.00  0.00    -0.029 A 
ATOM      7  C   LIG    1        5.016   0.981   0.423  0.00  0.00    +0.018 A 
ATOM      8  C   LIG    1        3.655   1.097   0.780  0.00  0.00    +0.061 A 
ATOM      9  C   LIG    1        2.763   0.223   0.175  0.00  0.00    -0.006 A 
ATOM     10  C   LIG    1        1.284   0.095   0.339  0.00  0.00    +0.150 C 
ENDROOT
BRANCH   1  13
ATOM     11  C   LIG    1       -2.809  -1.272  -0.091  0.00  0.00    -0.035 A 
ATOM     12  C   LIG    1       -1.459  -0.851   0.001  0.00  0.00    +0.028 A 
ATOM     13  C   LIG    1       -0.403  -1.464  -0.702  0.00  0.00    +0.037 A 
ATOM     14  C   LIG    1       -0.723  -2.537  -1.535  0.00  0.00    +0.023 A 
ATOM     15  C   LIG    1       -2.040  -2.978  -1.664  0.00  0.00    +0.002 A 
ATOM     16  C   LIG    1       -3.064  -2.351  -0.956  0.00  0.00    +0.004 A 
BRANCH  11  17
ATOM     17  C   LIG    1       -4.001  -0.510   0.723  0.00  0.00    +0.049 C 
ATOM     18  C   LIG    1       -3.706  -0.198   2.225  0.00  0.00    +0.174 C 
ATOM     19  O   LIG    1       -4.513  -1.323   2.654  0.00  0.00    -0.378 OA
ATOM     20  C   LIG    1       -5.107  -1.419   1.340  0.00  0.00    +0.174 C 
BRANCH  17  21
ATOM     21  C   LIG    1       -4.483   0.651  -0.166  0.00  0.00    +0.092 C 
BRANCH  21  24
ATOM     22  C   LIG    1       -7.486   0.673  -1.035  0.00  0.00    +0.151 C 
ATOM     23  N   LIG    1       -6.882   1.493  -0.020  0.00  0.00    -0.320 N 
ATOM     24  C   LIG    1       -5.571   1.506   0.384  0.00  0.00    +0.134 A 
ATOM     25  N   LIG    1       -5.431   2.436   1.306  0.00  0.00    -0.135 NA
ATOM     26  N   LIG    1       -6.657   3.012   1.530  0.00  0.00    -0.138 NA
ATOM     27  C   LIG    1       -7.518   2.437   0.726  0.00  0.00    +0.224 A 
ENDBRANCH  21  24
ENDBRANCH  17  21
ENDBRANCH  11  17
ENDBRANCH   1  13
BRANCH   6  28
ATOM     28  C   LIG    1        7.036  -0.102  -0.909  0.00  0.00    +0.085 C 
ATOM     29  N   LIG    1        7.829  -0.640   0.231  0.00  0.00    -0.309 NA
ATOM     30  H   LIG    1        7.463  -0.374   1.145  0.00  0.00    +0.123 HD
ATOM     31  C   LIG    1        8.971   0.193  -0.209  0.00  0.00    +0.083 C 
ATOM     32  C   LIG    1        7.975   1.123  -0.914  0.00  0.00    +0.038 C 
ENDBRANCH   6  28
BRANCH   8  33
ATOM     33  C   LIG    1        3.181   2.123   1.774  0.00  0.00    +0.418 C 
ATOM     34  F   LIG    1        4.179   2.890   2.290  0.00  0.00    -0.166 F 
ATOM     35  F   LIG    1        2.283   2.988   1.228  0.00  0.00    -0.166 F 
ATOM     36  F   LIG    1        2.550   1.556   2.838  0.00  0.00    -0.166 F 
ENDBRANCH   8  33
TORSDOF 6