REMARK  Name = BDB051217
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.034  -1.988  -1.596  0.00  0.00    +0.195 A 
ATOM      2  N   LIG    1       -1.659  -3.173  -1.602  0.00  0.00    -0.221 NA
ATOM      3  C   LIG    1       -2.519  -3.427  -0.597  0.00  0.00    +0.079 A 
ATOM      4  C   LIG    1       -2.724  -2.512   0.420  0.00  0.00    +0.072 A 
ATOM      5  C   LIG    1       -2.022  -1.321   0.368  0.00  0.00    +0.129 A 
ATOM      6  N   LIG    1       -1.202  -1.041  -0.659  0.00  0.00    -0.206 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -3.197  -4.735  -0.657  0.00  0.00    +0.019 A 
ATOM      8  C   LIG    1       -4.465  -4.960  -0.118  0.00  0.00    +0.120 A 
ATOM      9  N   LIG    1       -5.125  -6.146  -0.132  0.00  0.00    -0.263 NA
ATOM     10  C   LIG    1       -4.501  -7.177  -0.736  0.00  0.00    +0.111 A 
ATOM     11  C   LIG    1       -3.252  -7.077  -1.320  0.00  0.00    +0.020 A 
ATOM     12  C   LIG    1       -2.601  -5.844  -1.279  0.00  0.00    +0.013 A 
ENDBRANCH   3   7
BRANCH   5  13
ATOM     13  N   LIG    1       -2.255  -0.365   1.387  0.00  0.00    -0.285 N 
ATOM     14  H   LIG    1       -2.551  -0.783   2.263  0.00  0.00    +0.155 HD
BRANCH  13  15
ATOM     15  C   LIG    1       -1.751   0.894   1.439  0.00  0.00    +0.120 A 
ATOM     16  N   LIG    1       -1.055   1.477   0.414  0.00  0.00    -0.264 N 
ATOM     17  H   LIG    1       -0.803   1.036  -0.464  0.00  0.00    +0.190 HD
ATOM     18  N   LIG    1       -0.681   2.749   0.659  0.00  0.00    -0.178 NA
ATOM     19  C   LIG    1       -1.122   2.971   1.903  0.00  0.00    +0.062 A 
ATOM     20  C   LIG    1       -0.884   4.281   2.555  0.00  0.00    +0.067 C 
ATOM     21  C   LIG    1       -1.795   1.843   2.433  0.00  0.00    +0.068 A 
ENDBRANCH  13  15
ENDBRANCH   5  13
BRANCH   1  22
ATOM     22  S   LIG    1        0.075  -1.676  -2.957  0.00  0.00    -0.050 S 
BRANCH  22  26
ATOM     23  C   LIG    1        2.541   1.770  -1.187  0.00  0.00    +0.033 A 
ATOM     24  C   LIG    1        2.834   0.448  -0.851  0.00  0.00    +0.024 A 
ATOM     25  C   LIG    1        2.103  -0.605  -1.411  0.00  0.00    +0.017 A 
ATOM     26  C   LIG    1        1.069  -0.349  -2.315  0.00  0.00    +0.016 A 
ATOM     27  C   LIG    1        0.804   0.969  -2.691  0.00  0.00    +0.017 A 
ATOM     28  C   LIG    1        1.530   2.020  -2.123  0.00  0.00    +0.024 A 
BRANCH  23  30
ATOM     29  C   LIG    1        4.204   2.896   0.315  0.00  0.00    +0.217 C 
ATOM     30  N   LIG    1        3.184   2.889  -0.623  0.00  0.00    -0.286 N 
ATOM     31  H   LIG    1        2.813   3.790  -0.897  0.00  0.00    +0.155 HD
ATOM     32  O   LIG    1        4.780   1.919   0.777  0.00  0.00    -0.275 OA
BRANCH  29  34
ATOM     33  C   LIG    1        5.671   4.364   1.761  0.00  0.00    +0.013 C 
ATOM     34  C   LIG    1        4.562   4.317   0.726  0.00  0.00    +0.093 C 
ENDBRANCH  29  34
ENDBRANCH  23  30
ENDBRANCH  22  26
ENDBRANCH   1  22
TORSDOF 7