REMARK  Name = BDB047589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.899  -0.444   1.824  0.00  0.00    +0.037 A 
ATOM      2  C   LIG    1        2.263  -0.138   1.852  0.00  0.00    +0.017 A 
ATOM      3  C   LIG    1        3.214  -1.155   1.689  0.00  0.00    -0.041 A 
ATOM      4  C   LIG    1        2.775  -2.475   1.503  0.00  0.00    +0.004 A 
ATOM      5  C   LIG    1        1.411  -2.780   1.503  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        0.470  -1.766   1.671  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1        0.031   1.341   3.023  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1       -0.082   0.646   2.016  0.00  0.00    +0.247 C 
ATOM      9  N   LIG    1       -1.099   0.812   1.066  0.00  0.00    -0.297 N 
ATOM     10  C   LIG    1       -2.052   1.891   1.324  0.00  0.00    +0.109 C 
ATOM     11  C   LIG    1       -3.389   1.656   0.625  0.00  0.00    +0.032 C 
ATOM     12  C   LIG    1       -3.175   1.354  -0.860  0.00  0.00    +0.078 C 
ATOM     13  C   LIG    1       -2.206   0.190  -1.054  0.00  0.00    +0.032 C 
ATOM     14  C   LIG    1       -0.884   0.485  -0.350  0.00  0.00    +0.109 C 
BRANCH  12  15
ATOM     15  C   LIG    1       -4.485   1.300  -1.651  0.00  0.00    +0.219 C 
ATOM     16  N   LIG    1       -5.427   0.304  -1.442  0.00  0.00    -0.301 N 
ATOM     17  C   LIG    1       -6.705   0.412  -2.143  0.00  0.00    +0.108 C 
ATOM     18  C   LIG    1       -7.876   0.118  -1.204  0.00  0.00    +0.019 C 
ATOM     19  C   LIG    1       -7.622  -1.064  -0.266  0.00  0.00    +0.003 C 
ATOM     20  C   LIG    1       -6.408  -1.876  -0.692  0.00  0.00    +0.019 C 
ATOM     21  C   LIG    1       -5.167  -0.989  -0.809  0.00  0.00    +0.108 C 
ATOM     22  O   LIG    1       -4.701   2.219  -2.452  0.00  0.00    -0.275 OA
ENDBRANCH  12  15
ENDBRANCH   1   8
BRANCH   3  23
ATOM     23  C   LIG    1        4.689  -0.827   1.689  0.00  0.00    +0.093 C 
BRANCH  23  24
ATOM     24  C   LIG    1        5.276  -0.466   0.328  0.00  0.00    +0.074 A 
ATOM     25  C   LIG    1        6.709  -0.073   0.266  0.00  0.00    +0.011 A 
ATOM     26  C   LIG    1        7.231   0.254  -0.984  0.00  0.00    +0.050 A 
ATOM     27  C   LIG    1        8.572   0.635  -1.120  0.00  0.00    +0.014 A 
ATOM     28  C   LIG    1        9.395   0.686   0.004  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        8.880   0.359   1.257  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        6.357   0.194  -2.165  0.00  0.00    +0.272 A 
ATOM     31  O   LIG    1        6.773   0.471  -3.284  0.00  0.00    -0.266 OA
ATOM     32  N   LIG    1        5.061  -0.192  -1.935  0.00  0.00    -0.242 N 
ATOM     33  H   LIG    1        4.440  -0.241  -2.737  0.00  0.00    +0.192 HD
ATOM     34  C   LIG    1        7.541  -0.021   1.393  0.00  0.00    +0.010 A 
ATOM     35  N   LIG    1        4.521  -0.516  -0.730  0.00  0.00    -0.175 NA
ENDBRANCH  23  24
ENDBRANCH   3  23
TORSDOF 4