REMARK  Name = BDB050422
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.110   0.297  -0.227  0.00  0.00    -0.343 N 
ATOM      2  H   LIG    1        0.889  -0.702  -0.112  0.00  0.00    +0.146 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        2.467   0.539  -0.321  0.00  0.00    +0.081 C 
ATOM      4  C   LIG    1        3.501  -0.288  -0.056  0.00  0.00    +0.058 C 
ATOM      5  C   LIG    1        4.925   0.120  -0.168  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        5.924  -0.778   0.243  0.00  0.00    +0.045 A 
ATOM      7  C   LIG    1        7.286  -0.440   0.163  0.00  0.00    +0.014 A 
ATOM      8  C   LIG    1        7.674   0.801  -0.335  0.00  0.00    +0.015 A 
ATOM      9  C   LIG    1        6.699   1.698  -0.755  0.00  0.00    +0.014 A 
ATOM     10  I   LIG    1        7.265   3.552  -1.511  0.00  0.00    -0.044 I 
ATOM     11  C   LIG    1        5.569  -2.117   0.763  0.00  0.00    +0.251 C 
ATOM     12  O   LIG    1        6.428  -2.911   1.130  0.00  0.00    -0.270 OA
ATOM     13  N   LIG    1        4.237  -2.439   0.804  0.00  0.00    -0.248 N 
ATOM     14  H   LIG    1        4.018  -3.374   1.116  0.00  0.00    +0.158 HD
ATOM     15  C   LIG    1        5.340   1.366  -0.677  0.00  0.00    +0.023 A 
ATOM     16  C   LIG    1        3.173  -1.684   0.393  0.00  0.00    +0.252 C 
ATOM     17  O   LIG    1        2.039  -2.157   0.397  0.00  0.00    -0.270 OA
ENDBRANCH   1   3
BRANCH   1  18
ATOM     18  C   LIG    1        0.085   1.043  -0.952  0.00  0.00    +0.156 C 
BRANCH  18  22
ATOM     19  C   LIG    1       -3.879   0.075   0.372  0.00  0.00    +0.180 A 
ATOM     20  C   LIG    1       -2.909   0.457   1.299  0.00  0.00    +0.162 A 
ATOM     21  C   LIG    1       -1.615   0.772   0.893  0.00  0.00    +0.074 A 
ATOM     22  C   LIG    1       -1.307   0.694  -0.462  0.00  0.00    +0.062 A 
ATOM     23  N   LIG    1       -2.227   0.338  -1.393  0.00  0.00    -0.254 NA
ATOM     24  C   LIG    1       -3.479   0.040  -0.955  0.00  0.00    +0.160 A 
BRANCH  20  25
ATOM     25  O   LIG    1       -3.239   0.517   2.628  0.00  0.00    -0.503 OA
ATOM     26  H   LIG    1       -2.443   0.718   3.146  0.00  0.00    +0.292 HD
ENDBRANCH  20  25
BRANCH  19  27
ATOM     27  O   LIG    1       -5.123  -0.207   0.856  0.00  0.00    -0.487 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -6.085  -0.797  -0.018  0.00  0.00    +0.229 C 
BRANCH  28  30
ATOM     29  C   LIG    1       -7.988  -0.318  -1.598  0.00  0.00    +0.007 C 
ATOM     30  C   LIG    1       -6.924   0.282  -0.696  0.00  0.00    +0.038 C 
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  19  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7