REMARK  Name = BDB054021
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.556   0.832   1.757  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1       -2.060   0.237   0.614  0.00  0.00    -0.260 N 
ATOM      3  N   LIG    1       -2.585  -0.984   0.862  0.00  0.00    -0.133 NA
ATOM      4  C   LIG    1       -2.555  -1.090   2.186  0.00  0.00    +0.234 A 
ATOM      5  C   LIG    1       -1.927  -0.001   2.797  0.00  0.00    +0.091 A 
ENDROOT
BRANCH   1   6
ATOM      6  C   LIG    1       -0.780   2.106   1.813  0.00  0.00    +0.064 C 
BRANCH   6   7
ATOM      7  C   LIG    1        0.701   1.857   2.084  0.00  0.00    +0.103 C 
BRANCH   7  10
ATOM      8  N   LIG    1        1.552  -0.059   0.803  0.00  0.00    -0.190 N 
ATOM      9  H   LIG    1        1.207  -0.657   1.551  0.00  0.00    +0.176 HD
ATOM     10  C   LIG    1        1.378   1.331   0.844  0.00  0.00    +0.232 C 
ATOM     11  O   LIG    1        1.728   2.071  -0.065  0.00  0.00    -0.274 OA
BRANCH   8  12
ATOM     12  S   LIG    1        1.994  -0.917  -0.548  0.00  0.00    +0.045 S 
ATOM     13  O   LIG    1        1.990  -2.301  -0.123  0.00  0.00    -0.155 OA
ATOM     14  O   LIG    1        1.179  -0.477  -1.657  0.00  0.00    -0.155 OA
BRANCH  12  15
ATOM     15  C   LIG    1        3.700  -0.415  -0.799  0.00  0.00    +0.189 C 
BRANCH  15  16
ATOM     16  C   LIG    1        4.327  -1.183  -1.960  0.00  0.00    +0.027 C 
BRANCH  16  18
ATOM     17  C   LIG    1        6.725  -1.136  -1.099  0.00  0.00    +0.007 C 
ATOM     18  C   LIG    1        5.791  -0.821  -2.268  0.00  0.00    -0.016 C 
ATOM     19  C   LIG    1        5.950   0.637  -2.701  0.00  0.00    +0.007 C 
ENDBRANCH  16  18
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   8  12
ENDBRANCH   7  10
ENDBRANCH   6   7
ENDBRANCH   1   6
BRANCH   2  20
ATOM     20  C   LIG    1       -1.981   0.680  -0.779  0.00  0.00    +0.180 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.776   1.933  -1.077  0.00  0.00    -0.008 A 
ATOM     22  C   LIG    1       -4.176   2.008  -0.977  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1       -5.146   0.653  -0.532  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1       -4.851   3.198  -1.272  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -4.138   4.318  -1.687  0.00  0.00    +0.042 A 
ATOM     26 CL   LIG    1       -4.971   5.779  -2.048  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -2.756   4.260  -1.822  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -2.080   3.074  -1.527  0.00  0.00    +0.008 A 
ENDBRANCH  20  21
ENDBRANCH   2  20
BRANCH   4  29
ATOM     29  O   LIG    1       -3.037  -2.175   2.829  0.00  0.00    -0.473 OA
BRANCH  29  30
ATOM     30  C   LIG    1       -3.705  -3.141   2.008  0.00  0.00    +0.169 C 
ATOM     31  C   LIG    1       -2.698  -4.154   1.468  0.00  0.00    +0.051 C 
ATOM     32  C   LIG    1       -4.720  -3.846   2.906  0.00  0.00    +0.051 C 
ENDBRANCH  29  30
ENDBRANCH   4  29
TORSDOF 11