REMARK  Name = BDB060621
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.606  -0.158   0.494  0.00  0.00    +0.131 A 
ATOM      2  C   LIG    1       -0.006   1.073   0.510  0.00  0.00    +0.034 A 
ATOM      3  C   LIG    1       -0.526   2.407   0.898  0.00  0.00    +0.066 C 
ATOM      4  C   LIG    1        0.805   3.168   1.013  0.00  0.00    +0.105 C 
ATOM      5  N   LIG    1        1.779   2.534   0.070  0.00  0.00    -0.307 N 
ATOM      6  C   LIG    1        1.757   3.062  -1.312  0.00  0.00    +0.135 C 
ATOM      7  C   LIG    1        1.705   4.592  -1.306  0.00  0.00    +0.179 C 
ATOM      8  O   LIG    1        0.552   5.048  -0.577  0.00  0.00    -0.376 OA
ATOM      9  C   LIG    1        0.681   4.685   0.804  0.00  0.00    +0.182 C 
ATOM     10  C   LIG    1        1.280   1.182   0.018  0.00  0.00    +0.131 A 
ATOM     11  N   LIG    1        1.959   0.163  -0.500  0.00  0.00    -0.212 NA
ATOM     12  C   LIG    1        1.308  -1.012  -0.463  0.00  0.00    +0.172 A 
ATOM     13  N   LIG    1        0.056  -1.217   0.005  0.00  0.00    -0.212 NA
ENDROOT
BRANCH   1  16
ATOM     14  C   LIG    1       -1.163  -1.983   2.677  0.00  0.00    +0.030 C 
ATOM     15  C   LIG    1       -2.260  -1.522   1.718  0.00  0.00    +0.097 C 
ATOM     16  N   LIG    1       -1.937  -0.286   0.938  0.00  0.00    -0.308 N 
ATOM     17  C   LIG    1       -2.826  -0.127  -0.251  0.00  0.00    +0.135 C 
ATOM     18  C   LIG    1       -4.149  -0.883  -0.066  0.00  0.00    +0.179 C 
ATOM     19  O   LIG    1       -3.970  -2.299   0.088  0.00  0.00    -0.376 OA
ATOM     20  C   LIG    1       -2.762  -2.648   0.793  0.00  0.00    +0.182 C 
ENDBRANCH   1  16
BRANCH  12  21
ATOM     21  C   LIG    1        2.032  -2.158  -0.998  0.00  0.00    +0.078 A 
ATOM     22  S   LIG    1        1.345  -3.731  -1.078  0.00  0.00    -0.050 S 
ATOM     23  C   LIG    1        2.792  -4.334  -1.769  0.00  0.00    +0.156 A 
ATOM     24  N   LIG    1        3.741  -3.453  -1.957  0.00  0.00    -0.233 NA
ATOM     25  C   LIG    1        3.315  -2.215  -1.511  0.00  0.00    +0.132 A 
BRANCH  23  26
ATOM     26  N   LIG    1        2.919  -5.628  -2.109  0.00  0.00    -0.338 N 
ATOM     27  H   LIG    1        3.670  -5.819  -2.763  0.00  0.00    +0.144 HD
ATOM     28  H   LIG    1        2.067  -6.136  -2.309  0.00  0.00    +0.144 HD
ENDBRANCH  23  26
ENDBRANCH  12  21
TORSDOF 3