REMARK  Name = BDB017002
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.325  -0.144   0.304  0.00  0.00    +0.107 A 
ATOM      2  N   LIG    1       -2.771  -0.553  -0.893  0.00  0.00    -0.234 NA
ATOM      3  C   LIG    1       -1.502  -0.775  -0.634  0.00  0.00    +0.200 A 
ATOM      4  N   LIG    1       -1.211  -0.524   0.676  0.00  0.00    -0.335 N 
ATOM      5  C   LIG    1       -2.363  -0.130   1.293  0.00  0.00    +0.117 A 
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1       -6.918   0.547  -0.389  0.00  0.00    +0.062 A 
ATOM      7  C   LIG    1       -5.584   0.219  -0.613  0.00  0.00    +0.045 A 
ATOM      8  C   LIG    1       -4.727   0.212   0.476  0.00  0.00    +0.091 A 
ATOM      9  N   LIG    1       -5.137   0.522   1.736  0.00  0.00    -0.253 NA
ATOM     10  C   LIG    1       -6.431   0.863   1.910  0.00  0.00    +0.112 A 
ATOM     11  C   LIG    1       -7.359   0.890   0.888  0.00  0.00    +0.035 A 
BRANCH   6  13
ATOM     12  O   LIG    1       -7.582   1.081  -2.603  0.00  0.00    -0.245 OA
ATOM     13  C   LIG    1       -7.846   0.561  -1.536  0.00  0.00    +0.337 C 
BRANCH  13  14
ATOM     14  O   LIG    1       -9.001  -0.087  -1.274  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1       -9.000  -0.605  -0.447  0.00  0.00    +0.295 HD
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   8
BRANCH   4  16
ATOM     16  C   LIG    1        0.089  -0.673   1.300  0.00  0.00    +0.138 C 
BRANCH  16  17
ATOM     17  C   LIG    1        0.929   0.604   1.179  0.00  0.00    +0.102 C 
BRANCH  17  18
ATOM     18  N   LIG    1        2.223   0.567   1.871  0.00  0.00    -0.314 NA
ATOM     19  H   LIG    1        2.072   0.446   2.874  0.00  0.00    +0.122 HD
BRANCH  18  20
ATOM     20  C   LIG    1        3.168  -0.445   1.399  0.00  0.00    +0.084 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.614  -0.299  -0.073  0.00  0.00    +0.003 C 
ATOM     22  C   LIG    1        4.261   1.073  -0.377  0.00  0.00    +0.010 C 
ATOM     23  C   LIG    1        5.782   1.021  -0.293  0.00  0.00    +0.076 C 
ATOM     24  C   LIG    1        6.358   0.035  -1.302  0.00  0.00    +0.249 C 
ATOM     25  F   LIG    1        6.662   0.685  -2.455  0.00  0.00    -0.206 F 
ATOM     26  F   LIG    1        7.533  -0.443  -0.815  0.00  0.00    -0.206 F 
ATOM     27  C   LIG    1        5.434  -1.131  -1.632  0.00  0.00    +0.076 C 
ATOM     28  C   LIG    1        4.548  -1.476  -0.442  0.00  0.00    +0.010 C 
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   4  16
TORSDOF 8