REMARK  Name = BDB000801
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.420   0.074  -0.547  0.00  0.00    +0.037 A 
ATOM      2  C   LIG    1        1.917  -1.036  -1.234  0.00  0.00    +0.015 A 
ATOM      3  C   LIG    1        3.275  -1.365  -1.142  0.00  0.00    +0.024 A 
ATOM      4  C   LIG    1        4.170  -0.596  -0.375  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1        3.653   0.517   0.297  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1        2.296   0.856   0.208  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1       -0.340   1.642  -0.469  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1       -0.013   0.469  -0.611  0.00  0.00    +0.244 C 
ATOM      9  N   LIG    1       -0.922  -0.553  -0.799  0.00  0.00    -0.310 N 
ATOM     10  H   LIG    1       -0.615  -1.509  -0.684  0.00  0.00    +0.149 HD
BRANCH   9  11
ATOM     11  C   LIG    1       -2.351  -0.291  -0.775  0.00  0.00    +0.120 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -2.901  -0.180   0.663  0.00  0.00    +0.103 C 
BRANCH  12  13
ATOM     13  N   LIG    1       -4.325   0.137   0.814  0.00  0.00    -0.297 NA
ATOM     14  C   LIG    1       -5.233  -0.916   0.336  0.00  0.00    +0.112 C 
ATOM     15  C   LIG    1       -6.668  -0.383   0.204  0.00  0.00    +0.175 C 
ATOM     16  O   LIG    1       -6.787   0.650  -0.783  0.00  0.00    -0.377 OA
ATOM     17  C   LIG    1       -5.583   1.411  -0.959  0.00  0.00    +0.175 C 
ATOM     18  C   LIG    1       -4.702   1.467   0.301  0.00  0.00    +0.112 C 
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   9  11
ENDBRANCH   1   8
BRANCH   4  19
ATOM     19  N   LIG    1        5.516  -1.000  -0.321  0.00  0.00    -0.294 N 
ATOM     20  H   LIG    1        5.741  -1.783  -0.920  0.00  0.00    +0.154 HD
BRANCH  19  21
ATOM     21  C   LIG    1        6.548  -0.472   0.381  0.00  0.00    +0.163 A 
ATOM     22  S   LIG    1        8.122  -1.181   0.180  0.00  0.00    -0.045 S 
ATOM     23  C   LIG    1        8.757  -0.065   1.282  0.00  0.00    +0.076 A 
ATOM     24 BR   LIG    1       10.586   0.009   1.803  0.00  0.00    -0.041 Br
ATOM     25  C   LIG    1        7.779   0.774   1.746  0.00  0.00    +0.136 A 
ATOM     26  N   LIG    1        6.519   0.534   1.229  0.00  0.00    -0.232 NA
ENDBRANCH  19  21
ENDBRANCH   4  19
TORSDOF 6