REMARK  Name = BDB046580
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.430  -2.183  -1.090  0.00  0.00    +0.244 C 
ATOM      2  N   LIG    1       -2.359  -1.187  -1.303  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1       -2.399  -0.417  -0.651  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -1.511  -3.296  -1.596  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        1.829  -1.333   1.599  0.00  0.00    -0.047 A 
ATOM      6  C   LIG    1        1.379  -2.645   1.387  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1        0.325  -2.907   0.508  0.00  0.00    +0.013 A 
ATOM      8  C   LIG    1       -0.312  -1.857  -0.160  0.00  0.00    +0.037 A 
ATOM      9  C   LIG    1        0.126  -0.545   0.048  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        1.181  -0.287   0.931  0.00  0.00    +0.004 A 
BRANCH   5  11
ATOM     11  C   LIG    1        2.961  -1.077   2.569  0.00  0.00    +0.049 C 
BRANCH  11  12
ATOM     12  C   LIG    1        4.271  -0.461   2.043  0.00  0.00    +0.102 C 
BRANCH  12  13
ATOM     13  C   LIG    1        4.115   0.978   1.574  0.00  0.00    +0.310 C 
ATOM     14  O   LIG    1        4.389   1.396   0.458  0.00  0.00    -0.251 OA
BRANCH  13  15
ATOM     15  O   LIG    1        3.659   1.754   2.601  0.00  0.00    -0.465 OA
BRANCH  15  17
ATOM     16  C   LIG    1        4.801   3.889   2.529  0.00  0.00    +0.048 C 
ATOM     17  C   LIG    1        3.495   3.150   2.308  0.00  0.00    +0.229 C 
ENDBRANCH  15  17
ENDBRANCH  13  15
ENDBRANCH  12  13
BRANCH  12  18
ATOM     18  C   LIG    1        5.090  -1.323   1.064  0.00  0.00    +0.011 C 
ATOM     19  C   LIG    1        4.440  -1.683  -0.264  0.00  0.00    +0.004 C 
ENDBRANCH  12  18
ENDBRANCH  11  12
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   2  20
ATOM     20  C   LIG    1       -3.554  -1.460  -2.067  0.00  0.00    +0.143 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -4.278  -0.179  -2.405  0.00  0.00    +0.012 A 
ATOM     22  C   LIG    1       -5.275   0.358  -1.567  0.00  0.00    +0.135 A 
ATOM     23  C   LIG    1       -5.895   1.561  -1.927  0.00  0.00    +0.046 A 
ATOM     24  C   LIG    1       -5.526   2.229  -3.097  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -4.532   1.708  -3.918  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -3.908   0.513  -3.573  0.00  0.00    +0.009 A 
BRANCH  22  27
ATOM     27  O   LIG    1       -5.551  -0.361  -0.437  0.00  0.00    -0.405 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -6.565   0.111   0.433  0.00  0.00    +0.575 C 
ATOM     29  F   LIG    1       -7.757   0.181  -0.195  0.00  0.00    -0.133 F 
ATOM     30  F   LIG    1       -6.684  -0.752   1.466  0.00  0.00    -0.133 F 
ATOM     31  F   LIG    1       -6.245   1.323   0.937  0.00  0.00    -0.133 F 
ENDBRANCH  27  28
ENDBRANCH  22  27
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 11