REMARK  Name = BDB042472
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        3.374  -0.754  -0.591  0.00  0.00    -0.327 N 
ATOM      2  C   LIG    1        2.366  -0.499   0.460  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        1.062  -1.283   0.175  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1        0.466  -1.062  -1.165  0.00  0.00    -0.299 NA
ATOM      5  C   LIG    1        1.524  -1.317  -2.173  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        2.850  -0.544  -1.963  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1   9
ATOM      7  C   LIG    1        6.329   1.107   0.769  0.00  0.00    +0.061 A 
ATOM      8  C   LIG    1        5.008   0.668   0.598  0.00  0.00    +0.038 A 
ATOM      9  C   LIG    1        4.676  -0.267  -0.392  0.00  0.00    +0.031 A 
ATOM     10  C   LIG    1        5.730  -0.752  -1.188  0.00  0.00    +0.023 A 
ATOM     11  C   LIG    1        7.047  -0.304  -1.036  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1        7.350   0.637  -0.060  0.00  0.00    +0.015 A 
BRANCH   7  14
ATOM     13  O   LIG    1        5.874   3.053   2.055  0.00  0.00    -0.245 OA
ATOM     14  C   LIG    1        6.603   2.104   1.826  0.00  0.00    +0.337 C 
BRANCH  14  15
ATOM     15  O   LIG    1        7.717   1.823   2.535  0.00  0.00    -0.477 OA
ATOM     16  H   LIG    1        8.098   0.944   2.353  0.00  0.00    +0.295 HD
ENDBRANCH  14  15
ENDBRANCH   7  14
ENDBRANCH   1   9
BRANCH   4  17
ATOM     17  C   LIG    1       -0.114   0.278  -1.332  0.00  0.00    +0.085 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.391   0.508  -0.510  0.00  0.00    +0.021 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.493  -0.509  -0.830  0.00  0.00    +0.054 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.762  -0.218  -0.067  0.00  0.00    +0.020 A 
ATOM     21  N   LIG    1       -3.763  -0.520   1.277  0.00  0.00    -0.326 N 
ATOM     22  H   LIG    1       -2.936  -0.919   1.705  0.00  0.00    +0.169 HD
ATOM     23  C   LIG    1       -4.829  -0.334   2.129  0.00  0.00    +0.257 A 
ATOM     24  O   LIG    1       -4.766  -0.623   3.319  0.00  0.00    -0.267 OA
ATOM     25  C   LIG    1       -6.059   0.234   1.528  0.00  0.00    +0.049 A 
ATOM     26  C   LIG    1       -6.064   0.536   0.156  0.00  0.00    -0.011 A 
ATOM     27  C   LIG    1       -7.220   1.071  -0.423  0.00  0.00    +0.011 A 
ATOM     28  C   LIG    1       -8.352   1.298   0.365  0.00  0.00    +0.039 A 
ATOM     29  C   LIG    1       -8.325   0.991   1.723  0.00  0.00    +0.124 A 
ATOM     30  F   LIG    1       -9.416   1.213   2.466  0.00  0.00    -0.205 F 
ATOM     31  C   LIG    1       -7.189   0.459   2.317  0.00  0.00    +0.052 A 
ATOM     32  C   LIG    1       -4.862   0.288  -0.646  0.00  0.00    +0.030 A 
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   4  17
TORSDOF 7