REMARK  Name = BDB046568
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.345  -0.057   1.593  0.00  0.00    +0.244 C 
ATOM      2  N   LIG    1        2.329  -0.890   1.103  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1        2.281  -1.194   0.138  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.442   0.554   2.651  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1       -2.177   0.497  -0.814  0.00  0.00    -0.047 A 
ATOM      6  C   LIG    1       -1.443  -0.693  -0.918  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1       -0.297  -0.891  -0.142  0.00  0.00    +0.013 A 
ATOM      8  C   LIG    1        0.133   0.105   0.743  0.00  0.00    +0.037 A 
ATOM      9  C   LIG    1       -0.606   1.288   0.858  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -1.750   1.485   0.081  0.00  0.00    +0.004 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -3.420   0.703  -1.648  0.00  0.00    +0.049 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -4.625  -0.128  -1.175  0.00  0.00    +0.102 C 
BRANCH  12  14
ATOM     13  C   LIG    1       -6.341  -0.507   0.670  0.00  0.00    +0.004 C 
ATOM     14  C   LIG    1       -5.210   0.376   0.155  0.00  0.00    +0.011 C 
ENDBRANCH  12  14
BRANCH  12  15
ATOM     15  C   LIG    1       -5.656  -0.116  -2.279  0.00  0.00    +0.308 C 
ATOM     16  O   LIG    1       -5.944  -1.063  -2.994  0.00  0.00    -0.251 OA
BRANCH  15  17
ATOM     17  O   LIG    1       -6.250   1.078  -2.460  0.00  0.00    -0.480 OA
ATOM     18  H   LIG    1       -6.877   0.924  -3.198  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH  11  12
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   2  19
ATOM     19  C   LIG    1        3.602  -1.020   1.771  0.00  0.00    +0.140 C 
BRANCH  19  20
ATOM     20  C   LIG    1        4.611  -0.041   1.209  0.00  0.00    -0.019 A 
ATOM     21  C   LIG    1        5.295  -0.276  -0.007  0.00  0.00    +0.059 A 
ATOM     22  C   LIG    1        6.214   0.685  -0.470  0.00  0.00    +0.013 A 
ATOM     23  C   LIG    1        6.441   1.863   0.242  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1        5.750   2.102   1.425  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        4.839   1.160   1.903  0.00  0.00    +0.006 A 
BRANCH  21  26
ATOM     26  C   LIG    1        5.060  -1.530  -0.816  0.00  0.00    +0.418 C 
ATOM     27  F   LIG    1        5.465  -2.656  -0.166  0.00  0.00    -0.166 F 
ATOM     28  F   LIG    1        5.707  -1.542  -2.015  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1        3.741  -1.725  -1.112  0.00  0.00    -0.166 F 
ENDBRANCH  21  26
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 9