REMARK  Name = BDB003704
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.520   1.505   0.476  0.00  0.00    +0.104 C 
ATOM      2  C   LIG    1       -1.598   2.507   0.081  0.00  0.00    +0.210 C 
ATOM      3  O   LIG    1       -2.764   2.178  -0.125  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1       -1.254   3.941  -0.039  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1       -0.025   4.422   0.393  0.00  0.00    +0.034 A 
ATOM      6  C   LIG    1        0.279   5.787   0.303  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1       -0.658   6.673  -0.228  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -1.895   6.199  -0.663  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        0.957   3.494   0.955  0.00  0.00    +0.211 C 
ATOM     10  O   LIG    1        1.994   3.879   1.484  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1       -2.195   4.838  -0.567  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        0.655   2.048   0.856  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  16
ATOM     13  N   LIG    1       -1.320  -2.778   0.402  0.00  0.00    -0.300 NA
ATOM     14  C   LIG    1       -1.367  -2.037   1.670  0.00  0.00    +0.103 C 
ATOM     15  C   LIG    1       -0.514  -0.750   1.605  0.00  0.00    +0.120 C 
ATOM     16  N   LIG    1       -0.836   0.118   0.441  0.00  0.00    -0.323 N 
ATOM     17  C   LIG    1       -1.926  -0.412  -0.408  0.00  0.00    +0.120 C 
ATOM     18  C   LIG    1       -1.770  -1.923  -0.716  0.00  0.00    +0.103 C 
BRANCH  13  20
ATOM     19  C   LIG    1       -1.740  -4.955  -0.711  0.00  0.00    +0.020 C 
ATOM     20  C   LIG    1       -2.034  -4.053   0.484  0.00  0.00    +0.081 C 
ENDBRANCH  13  20
ENDBRANCH   1  16
BRANCH  12  21
ATOM     21  N   LIG    1        1.752   1.163   1.166  0.00  0.00    -0.211 N 
ATOM     22  H   LIG    1        2.404   1.651   1.797  0.00  0.00    +0.174 HD
BRANCH  21  23
ATOM     23  S   LIG    1        2.715   0.892  -0.230  0.00  0.00    +0.073 S 
ATOM     24  O   LIG    1        4.028   1.411   0.087  0.00  0.00    -0.150 OA
ATOM     25  O   LIG    1        2.010   1.317  -1.421  0.00  0.00    -0.150 OA
BRANCH  23  26
ATOM     26  C   LIG    1        2.837  -0.879  -0.237  0.00  0.00    +0.109 A 
ATOM     27  C   LIG    1        3.785  -1.510   0.574  0.00  0.00    +0.030 A 
ATOM     28  C   LIG    1        3.878  -2.903   0.568  0.00  0.00    +0.017 A 
ATOM     29  C   LIG    1        3.030  -3.650  -0.252  0.00  0.00    +0.018 A 
ATOM     30 BR   LIG    1        3.143  -5.537  -0.245  0.00  0.00    -0.050 Br
ATOM     31  C   LIG    1        2.099  -3.018  -1.077  0.00  0.00    +0.017 A 
ATOM     32  C   LIG    1        2.006  -1.625  -1.077  0.00  0.00    +0.030 A 
ENDBRANCH  23  26
ENDBRANCH  21  23
ENDBRANCH  12  21
TORSDOF 5