REMARK  Name = BDB012221
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.057   1.999   1.033  0.00  0.00    -0.312 N 
ATOM      2  H   LIG    1        0.276   2.111   1.983  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        0.779   2.389   0.008  0.00  0.00    +0.213 C 
ATOM      4  O   LIG    1        0.606   2.068  -1.163  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1       -2.931  -1.153   1.546  0.00  0.00    +0.174 C 
ATOM      6  C   LIG    1       -3.402   0.299   1.691  0.00  0.00    +0.046 C 
ATOM      7  C   LIG    1       -2.227   1.252   1.893  0.00  0.00    +0.026 C 
ATOM      8  C   LIG    1       -1.164   1.082   0.802  0.00  0.00    +0.073 C 
ATOM      9  C   LIG    1       -0.663  -0.368   0.744  0.00  0.00    +0.026 C 
ATOM     10  C   LIG    1       -1.806  -1.357   0.525  0.00  0.00    +0.046 C 
BRANCH   5  11
ATOM     11  O   LIG    1       -3.995  -2.100   1.440  0.00  0.00    -0.489 OA
BRANCH  11  15
ATOM     12  C   LIG    1       -6.801  -2.606  -1.601  0.00  0.00    +0.052 A 
ATOM     13  C   LIG    1       -5.837  -1.605  -1.752  0.00  0.00    +0.022 A 
ATOM     14  C   LIG    1       -4.871  -1.393  -0.758  0.00  0.00    +0.047 A 
ATOM     15  C   LIG    1       -4.857  -2.176   0.392  0.00  0.00    +0.121 A 
ATOM     16  C   LIG    1       -5.826  -3.178   0.534  0.00  0.00    +0.047 A 
ATOM     17  C   LIG    1       -6.793  -3.395  -0.451  0.00  0.00    +0.022 A 
BRANCH  12  19
ATOM     18  N   LIG    1       -8.588  -2.988  -3.442  0.00  0.00    -0.191 NA
ATOM     19  C   LIG    1       -7.788  -2.819  -2.619  0.00  0.00    +0.099 C 
ENDBRANCH  12  19
ENDBRANCH  11  15
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   3  20
ATOM     20  C   LIG    1        1.977   3.187   0.490  0.00  0.00    +0.096 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.782   3.881  -0.611  0.00  0.00    +0.017 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.346   3.005  -1.735  0.00  0.00    +0.075 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.928   1.703  -1.244  0.00  0.00    +0.110 A 
ATOM     24  N   LIG    1        3.090   0.621  -1.299  0.00  0.00    -0.310 N 
ATOM     25  H   LIG    1        2.129   0.739  -1.611  0.00  0.00    +0.170 HD
ATOM     26  C   LIG    1        3.428  -0.617  -0.816  0.00  0.00    +0.259 A 
ATOM     27  O   LIG    1        2.634  -1.550  -0.775  0.00  0.00    -0.267 OA
ATOM     28  C   LIG    1        4.808  -0.744  -0.318  0.00  0.00    +0.065 A 
ATOM     29  C   LIG    1        5.603   0.406  -0.323  0.00  0.00    +0.078 A 
ATOM     30  C   LIG    1        6.913   0.312   0.149  0.00  0.00    +0.028 A 
ATOM     31  C   LIG    1        7.416  -0.907   0.616  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1        6.609  -2.046   0.616  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1        5.298  -1.968   0.149  0.00  0.00    +0.015 A 
ATOM     34  N   LIG    1        5.132   1.651  -0.776  0.00  0.00    -0.234 NA
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   3  20
TORSDOF 8