REMARK  Name = BDB044681
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.404  -0.879   0.491  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1       -1.325  -0.109   0.045  0.00  0.00    +0.055 A 
ATOM      3  C   LIG    1       -0.016  -0.625   0.021  0.00  0.00    +0.034 A 
ATOM      4  C   LIG    1        1.150   0.172  -0.539  0.00  0.00    +0.157 C 
ATOM      5  N   LIG    1        1.039   1.608  -0.175  0.00  0.00    -0.217 NA
ATOM      6  C   LIG    1        1.058   2.232  -1.300  0.00  0.00    +0.276 C 
ATOM      7  O   LIG    1        1.185   1.547  -2.455  0.00  0.00    -0.463 OA
ATOM      8  C   LIG    1        2.480  -0.406  -0.071  0.00  0.00    +0.031 A 
ATOM      9  C   LIG    1        2.532  -1.718   0.403  0.00  0.00    +0.134 A 
ATOM     10  O   LIG    1        1.427  -2.525   0.514  0.00  0.00    -0.455 OA
ATOM     11  C   LIG    1        3.747  -2.289   0.782  0.00  0.00    +0.047 A 
ATOM     12  C   LIG    1        4.929  -1.550   0.699  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1        4.919  -0.228   0.230  0.00  0.00    -0.014 A 
ATOM     14  C   LIG    1        3.683   0.326  -0.151  0.00  0.00    +0.018 A 
ATOM     15  C   LIG    1        1.090   0.174  -2.080  0.00  0.00    +0.272 C 
ATOM     16  C   LIG    1        0.191  -1.928   0.472  0.00  0.00    +0.135 A 
ATOM     17  C   LIG    1       -0.882  -2.706   0.911  0.00  0.00    +0.050 A 
ATOM     18  C   LIG    1       -2.178  -2.183   0.922  0.00  0.00    +0.049 A 
ENDROOT
BRANCH  13  19
ATOM     19  C   LIG    1        6.157   0.552   0.128  0.00  0.00    +0.018 A 
ATOM     20  C   LIG    1        6.525   1.241  -1.016  0.00  0.00    +0.122 A 
ATOM     21  N   LIG    1        7.654   1.973  -1.145  0.00  0.00    -0.243 NA
ATOM     22  C   LIG    1        8.449   2.005  -0.066  0.00  0.00    +0.221 A 
ATOM     23  N   LIG    1        8.217   1.385   1.099  0.00  0.00    -0.243 NA
ATOM     24  C   LIG    1        7.069   0.674   1.165  0.00  0.00    +0.122 A 
ENDBRANCH  13  19
BRANCH   6  25
ATOM     25  N   LIG    1        0.996   3.565  -1.474  0.00  0.00    -0.313 N 
ATOM     26  H   LIG    1        1.415   3.907  -2.328  0.00  0.00    +0.147 HD
ATOM     27  H   LIG    1        1.218   4.097  -0.642  0.00  0.00    +0.147 HD
ENDBRANCH   6  25
BRANCH   1  28
ATOM     28  O   LIG    1       -3.613  -0.242   0.449  0.00  0.00    -0.491 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -4.768  -1.000   0.811  0.00  0.00    +0.235 C 
BRANCH  29  31
ATOM     30  C   LIG    1       -5.963   1.108   1.544  0.00  0.00    +0.014 C 
ATOM     31  C   LIG    1       -6.040  -0.135   0.642  0.00  0.00    -0.004 C 
ATOM     32  C   LIG    1       -7.270  -0.971   1.034  0.00  0.00    +0.014 C 
ATOM     33  C   LIG    1       -6.183   0.318  -0.822  0.00  0.00    +0.014 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH   1  28
TORSDOF 5