REMARK  Name = BDB041253
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.088  -1.114  -2.393  0.00  0.00    -0.291 NA
ATOM      2  C   LIG    1        1.068  -1.750  -3.059  0.00  0.00    +0.130 C 
ATOM      3  C   LIG    1        1.927  -1.543  -1.790  0.00  0.00    +0.201 C 
ATOM      4  C   LIG    1        0.817  -0.553  -1.366  0.00  0.00    +0.130 C 
ENDROOT
BRANCH   1   5
ATOM      5  C   LIG    1       -0.985  -2.135  -1.824  0.00  0.00    +0.121 C 
BRANCH   5  15
ATOM      6  C   LIG    1       -6.176   0.979   0.617  0.00  0.00    +0.019 A 
ATOM      7  C   LIG    1       -5.865   1.558  -0.738  0.00  0.00    +0.252 A 
ATOM      8  O   LIG    1       -6.537   2.464  -1.222  0.00  0.00    -0.268 OA
ATOM      9  N   LIG    1       -4.797   1.033  -1.417  0.00  0.00    -0.321 N 
ATOM     10  H   LIG    1       -4.603   1.437  -2.323  0.00  0.00    +0.169 HD
ATOM     11  C   LIG    1       -4.000   0.002  -0.912  0.00  0.00    +0.068 A 
ATOM     12  C   LIG    1       -4.279  -0.541   0.339  0.00  0.00    +0.088 A 
ATOM     13  N   LIG    1       -3.565  -1.539   0.900  0.00  0.00    -0.253 NA
ATOM     14  C   LIG    1       -2.522  -2.009   0.176  0.00  0.00    +0.116 A 
ATOM     15  C   LIG    1       -2.151  -1.529  -1.080  0.00  0.00    -0.013 A 
ATOM     16  C   LIG    1       -2.926  -0.501  -1.635  0.00  0.00    +0.034 A 
ATOM     17  C   LIG    1       -5.407  -0.014   1.101  0.00  0.00    +0.038 A 
BRANCH   6  19
ATOM     18  C   LIG    1       -7.715   1.046   2.688  0.00  0.00    +0.009 C 
ATOM     19  C   LIG    1       -7.363   1.601   1.312  0.00  0.00    +0.037 C 
ENDBRANCH   6  19
ENDBRANCH   5  15
ENDBRANCH   1   5
BRANCH   3  20
ATOM     20  O   LIG    1        3.251  -1.010  -2.022  0.00  0.00    -0.485 OA
BRANCH  20  21
ATOM     21  C   LIG    1        4.009  -0.621  -0.950  0.00  0.00    +0.140 A 
ATOM     22  C   LIG    1        3.722  -0.880   0.386  0.00  0.00    +0.063 A 
ATOM     23  C   LIG    1        4.589  -0.428   1.396  0.00  0.00    +0.047 A 
ATOM     24  I   LIG    1        4.029  -0.921   3.351  0.00  0.00    -0.041 I 
ATOM     25  C   LIG    1        5.732   0.278   1.015  0.00  0.00    +0.139 A 
ATOM     26  N   LIG    1        6.035   0.532  -0.301  0.00  0.00    -0.246 NA
ATOM     27  C   LIG    1        5.171   0.077  -1.237  0.00  0.00    +0.157 A 
BRANCH  25  28
ATOM     28  C   LIG    1        6.762   0.846   1.968  0.00  0.00    +0.263 C 
ATOM     29  N   LIG    1        7.873   1.370   1.329  0.00  0.00    -0.313 N 
ATOM     30  H   LIG    1        7.811   1.424   0.315  0.00  0.00    +0.149 HD
ATOM     31  C   LIG    1        8.894   2.095   2.034  0.00  0.00    +0.128 C 
ATOM     32  O   LIG    1        6.634   0.870   3.183  0.00  0.00    -0.269 OA
ENDBRANCH  25  28
ENDBRANCH  20  21
ENDBRANCH   3  20
TORSDOF 6