REMARK  Name = BDB001177
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.861  -1.600  -1.205  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1       -0.945  -1.147  -0.248  0.00  0.00    +0.041 A 
ATOM      3  C   LIG    1        0.238  -1.863  -0.039  0.00  0.00    +0.106 A 
ATOM      4  C   LIG    1        0.522  -3.019  -0.771  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1       -0.381  -3.456  -1.739  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1       -1.565  -2.747  -1.958  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1       -3.612  -0.945  -2.605  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1       -3.144  -0.885  -1.475  0.00  0.00    +0.248 C 
ATOM      9  N   LIG    1       -3.695  -0.235  -0.388  0.00  0.00    -0.281 N 
ATOM     10  H   LIG    1       -3.239  -0.359   0.515  0.00  0.00    +0.155 HD
BRANCH   9  11
ATOM     11  C   LIG    1       -4.873   0.548  -0.323  0.00  0.00    +0.049 A 
ATOM     12  C   LIG    1       -5.277   1.104   0.915  0.00  0.00    +0.080 A 
ATOM     13  C   LIG    1       -6.450   1.880   0.984  0.00  0.00    +0.018 A 
ATOM     14  C   LIG    1       -7.220   2.113  -0.154  0.00  0.00    +0.016 A 
ATOM     15  C   LIG    1       -6.819   1.572  -1.369  0.00  0.00    +0.020 A 
ATOM     16 BR   LIG    1       -7.857   1.891  -2.917  0.00  0.00    -0.050 Br
ATOM     17  C   LIG    1       -5.659   0.799  -1.459  0.00  0.00    +0.039 A 
BRANCH  12  18
ATOM     18  C   LIG    1       -4.542   0.946   2.204  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1       -4.890   1.407   3.277  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1       -3.401   0.233   2.114  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1       -3.052   0.258   3.035  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH  12  18
ENDBRANCH   9  11
ENDBRANCH   1   8
BRANCH   3  22
ATOM     22  S   LIG    1        1.392  -1.321   1.199  0.00  0.00    +0.061 S 
ATOM     23  O   LIG    1        1.743  -2.486   1.982  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        0.855  -0.131   1.824  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        2.738  -0.862   0.281  0.00  0.00    -0.172 NA
ATOM     26  C   LIG    1        4.020  -0.916   1.037  0.00  0.00    +0.144 C 
ATOM     27  C   LIG    1        5.092   0.048   0.583  0.00  0.00    -0.028 A 
ATOM     28  C   LIG    1        4.721   1.288   0.040  0.00  0.00    -0.042 A 
ATOM     29  C   LIG    1        5.698   2.231  -0.293  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1        7.046   1.932  -0.103  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        7.422   0.700   0.430  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        3.255   1.560  -0.147  0.00  0.00    +0.052 C 
ATOM     33  C   LIG    1        6.449  -0.237   0.781  0.00  0.00    +0.005 A 
ATOM     34  C   LIG    1        2.571   0.290  -0.647  0.00  0.00    +0.114 C 
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 6