REMARK  Name = BDB054617
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.238  -0.364  -0.303  0.00  0.00    -0.004 A 
ATOM      2  C   LIG    1       -1.643   0.198   0.915  0.00  0.00    +0.137 A 
ATOM      3  C   LIG    1       -2.608  -0.425   1.710  0.00  0.00    +0.092 A 
ATOM      4  C   LIG    1       -3.224  -1.602   1.283  0.00  0.00    +0.124 A 
ATOM      5  C   LIG    1       -2.839  -2.165   0.067  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -1.853  -1.553  -0.718  0.00  0.00    +0.011 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -0.156   0.259  -1.152  0.00  0.00    +0.048 C 
BRANCH   7   8
ATOM      8  C   LIG    1        1.237  -0.003  -0.584  0.00  0.00    +0.100 C 
BRANCH   8  11
ATOM      9  N   LIG    1        3.576   0.482  -0.900  0.00  0.00    -0.315 N 
ATOM     10  H   LIG    1        3.693  -0.092  -0.075  0.00  0.00    +0.149 HD
ATOM     11  C   LIG    1        2.313   0.644  -1.430  0.00  0.00    +0.213 C 
ATOM     12  O   LIG    1        2.090   1.243  -2.475  0.00  0.00    -0.276 OA
BRANCH   9  13
ATOM     13  C   LIG    1        4.760   0.970  -1.574  0.00  0.00    +0.104 C 
BRANCH  13  14
ATOM     14  C   LIG    1        5.247   0.024  -2.672  0.00  0.00    +0.019 C 
BRANCH  14  15
ATOM     15  C   LIG    1        5.604  -1.389  -2.195  0.00  0.00    +0.001 C 
BRANCH  15  17
ATOM     16  C   LIG    1        7.150  -2.846  -0.842  0.00  0.00    +0.004 C 
ATOM     17  C   LIG    1        6.756  -1.419  -1.190  0.00  0.00    -0.003 C 
ENDBRANCH  15  17
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH   9  13
ENDBRANCH   8  11
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   2  18
ATOM     18  O   LIG    1       -1.021   1.324   1.400  0.00  0.00    -0.436 OA
BRANCH  18  19
ATOM     19  C   LIG    1       -1.606   2.546   1.077  0.00  0.00    +0.239 A 
ATOM     20  C   LIG    1       -0.852   3.695   1.301  0.00  0.00    +0.103 A 
ATOM     21 CL   LIG    1        0.750   3.644   1.932  0.00  0.00    -0.078 Cl
ATOM     22  C   LIG    1       -1.419   4.929   0.986  0.00  0.00    +0.039 A 
ATOM     23  C   LIG    1       -2.719   4.986   0.468  0.00  0.00    +0.074 A 
ATOM     24  C   LIG    1       -3.389   3.785   0.276  0.00  0.00    +0.127 A 
ATOM     25  N   LIG    1       -2.866   2.574   0.572  0.00  0.00    -0.219 NA
BRANCH  23  26
ATOM     26  C   LIG    1       -3.374   6.277   0.088  0.00  0.00    +0.419 C 
ATOM     27  F   LIG    1       -3.230   6.561  -1.234  0.00  0.00    -0.166 F 
ATOM     28  F   LIG    1       -4.713   6.286   0.332  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1       -2.868   7.348   0.760  0.00  0.00    -0.166 F 
ENDBRANCH  23  26
ENDBRANCH  18  19
ENDBRANCH   2  18
BRANCH   4  30
ATOM     30  O   LIG    1       -4.153  -2.103   2.150  0.00  0.00    -0.489 OA
BRANCH  30  31
ATOM     31  C   LIG    1       -5.016  -3.158   1.712  0.00  0.00    +0.167 C 
ATOM     32  C   LIG    1       -4.403  -4.508   2.072  0.00  0.00    +0.051 C 
ATOM     33  C   LIG    1       -6.342  -2.974   2.447  0.00  0.00    +0.051 C 
ENDBRANCH  30  31
ENDBRANCH   4  30
TORSDOF 12