REMARK  Name = BDB012636
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.599  -0.863  -0.062  0.00  0.00    +0.107 A 
ATOM      2  N   LIG    1        0.998  -0.222   1.003  0.00  0.00    -0.234 NA
ATOM      3  C   LIG    1       -0.264  -0.588   0.966  0.00  0.00    +0.200 A 
ATOM      4  N   LIG    1       -0.505  -1.435  -0.077  0.00  0.00    -0.336 N 
ATOM      5  C   LIG    1        0.673  -1.630  -0.739  0.00  0.00    +0.117 A 
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1        5.185   0.188  -0.018  0.00  0.00    +0.008 A 
ATOM      7  C   LIG    1        3.836   0.104   0.328  0.00  0.00    +0.040 A 
ATOM      8  C   LIG    1        3.009  -0.739  -0.406  0.00  0.00    +0.091 A 
ATOM      9  N   LIG    1        3.458  -1.477  -1.456  0.00  0.00    -0.253 NA
ATOM     10  C   LIG    1        4.762  -1.361  -1.779  0.00  0.00    +0.112 A 
ATOM     11  C   LIG    1        5.656  -0.552  -1.102  0.00  0.00    +0.030 A 
BRANCH   6  14
ATOM     12  I   LIG    1        8.165  -1.063   1.684  0.00  0.00    -0.020 I 
ATOM     13  C   LIG    1        7.213   0.740   1.407  0.00  0.00    +0.124 A 
ATOM     14  C   LIG    1        6.059   1.062   0.729  0.00  0.00    +0.126 A 
ATOM     15  N   LIG    1        5.806   2.403   0.889  0.00  0.00    -0.129 NA
ATOM     16  N   LIG    1        6.779   2.925   1.626  0.00  0.00    -0.067 NA
ATOM     17  N   LIG    1        7.617   1.927   1.941  0.00  0.00    -0.251 N 
ATOM     18  H   LIG    1        8.421   2.126   2.523  0.00  0.00    +0.191 HD
ENDBRANCH   6  14
ENDBRANCH   1   8
BRANCH   4  19
ATOM     19  C   LIG    1       -1.780  -2.042  -0.408  0.00  0.00    +0.127 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.558  -1.268  -1.476  0.00  0.00    +0.057 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.147   0.031  -0.960  0.00  0.00    -0.038 A 
ATOM     22  C   LIG    1       -4.354   0.083  -0.205  0.00  0.00    -0.015 A 
ATOM     23  C   LIG    1       -4.807   1.341   0.268  0.00  0.00    -0.018 A 
ATOM     24  C   LIG    1       -5.991   1.428   1.019  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1       -6.741   0.292   1.313  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -6.316  -0.948   0.858  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -4.071   2.502  -0.011  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1       -2.893   2.440  -0.749  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -5.140  -1.051   0.110  0.00  0.00    +0.009 A 
ATOM     30  C   LIG    1       -2.435   1.216  -1.219  0.00  0.00    +0.004 A 
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 5