REMARK  Name = BDB000458
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.014  -2.789  -1.076  0.00  0.00    -0.492 OA
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1        1.770  -1.837  -0.442  0.00  0.00    +0.121 A 
ATOM      3  C   LIG    1        3.009  -2.297   0.015  0.00  0.00    +0.049 A 
ATOM      4  C   LIG    1        3.859  -1.413   0.662  0.00  0.00    -0.040 A 
ATOM      5  C   LIG    1        5.197  -1.706   1.260  0.00  0.00    +0.036 C 
ATOM      6  C   LIG    1        5.772  -0.290   1.396  0.00  0.00    +0.013 C 
ATOM      7  C   LIG    1        4.569   0.652   1.634  0.00  0.00    +0.030 C 
ATOM      8  C   LIG    1        3.495  -0.078   0.868  0.00  0.00    -0.040 A 
ATOM      9  C   LIG    1        2.267   0.388   0.428  0.00  0.00    +0.008 A 
ATOM     10  C   LIG    1        1.408  -0.496  -0.239  0.00  0.00    +0.046 A 
BRANCH   7  11
ATOM     11  C   LIG    1        4.828   2.080   1.157  0.00  0.00    +0.128 C 
BRANCH  11  12
ATOM     12  C   LIG    1        5.866   2.770   1.996  0.00  0.00    +0.305 C 
ATOM     13  O   LIG    1        6.332   2.398   3.059  0.00  0.00    -0.251 OA
BRANCH  12  14
ATOM     14  O   LIG    1        6.257   3.940   1.451  0.00  0.00    -0.481 OA
ATOM     15  H   LIG    1        6.914   4.293   2.087  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH   7  11
ENDBRANCH   1   2
BRANCH   1  16
ATOM     16  C   LIG    1       -0.339  -2.462  -1.396  0.00  0.00    +0.232 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -0.429  -1.880  -2.806  0.00  0.00    +0.082 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.827  -1.349  -3.097  0.00  0.00    +0.232 C 
BRANCH  18  19
ATOM     19  O   LIG    1       -2.027  -0.187  -2.288  0.00  0.00    -0.488 OA
BRANCH  19  21
ATOM     20  C   LIG    1       -3.562   0.275  -0.535  0.00  0.00    +0.162 A 
ATOM     21  C   LIG    1       -3.327   0.002  -1.893  0.00  0.00    +0.162 A 
ATOM     22  C   LIG    1       -4.380  -0.013  -2.810  0.00  0.00    +0.049 A 
ATOM     23  C   LIG    1       -5.684   0.219  -2.374  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -5.939   0.495  -1.026  0.00  0.00    -0.047 A 
ATOM     25  C   LIG    1       -7.345   0.723  -0.552  0.00  0.00    +0.044 C 
ATOM     26  C   LIG    1       -4.873   0.514  -0.112  0.00  0.00    +0.052 A 
BRANCH  20  27
ATOM     27  O   LIG    1       -2.454   0.283   0.270  0.00  0.00    -0.489 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -2.598   1.784   2.163  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -2.613   0.343   1.684  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 11