REMARK  Name = BDB061043
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.974  -3.540   0.103  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1        0.756  -2.693   0.349  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1        0.777  -1.492   1.084  0.00  0.00    +0.110 A 
ATOM      4  C   LIG    1       -0.401  -0.745   1.275  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1       -1.612  -1.185   0.745  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -1.642  -2.392   0.040  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1       -0.475  -3.136  -0.155  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1       -2.828  -0.492   0.871  0.00  0.00    -0.284 N 
ATOM      9  H   LIG    1       -3.659  -0.925   0.471  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1       -3.062   0.748   1.442  0.00  0.00    +0.242 C 
ATOM     11  O   LIG    1       -2.228   1.444   2.015  0.00  0.00    -0.273 OA
BRANCH  10  12
ATOM     12  C   LIG    1       -4.554   1.133   1.450  0.00  0.00    +0.194 C 
ATOM     13  C   LIG    1       -5.226   0.561   2.697  0.00  0.00    +0.043 C 
BRANCH  12  14
ATOM     14  N   LIG    1       -5.212   0.688   0.202  0.00  0.00    -0.218 N 
ATOM     15  C   LIG    1       -5.317   1.589  -0.856  0.00  0.00    +0.269 A 
ATOM     16  O   LIG    1       -4.906   2.745  -0.837  0.00  0.00    -0.266 OA
ATOM     17  C   LIG    1       -5.986   1.102  -2.078  0.00  0.00    +0.093 A 
ATOM     18  C   LIG    1       -6.416  -0.154  -2.145  0.00  0.00    +0.066 A 
ATOM     19 CL   LIG    1       -7.199  -0.814  -3.513  0.00  0.00    -0.082 Cl
ATOM     20  C   LIG    1       -6.175  -1.015  -0.982  0.00  0.00    +0.153 A 
ATOM     21  N   LIG    1       -5.598  -0.644   0.117  0.00  0.00    -0.174 NA
ENDBRANCH  12  14
ENDBRANCH  10  12
ENDBRANCH   5   8
BRANCH   3  22
ATOM     22  S   LIG    1        2.277  -0.863   1.826  0.00  0.00    +0.059 S 
ATOM     23  O   LIG    1        1.946   0.233   2.710  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        3.054  -1.988   2.298  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        3.070  -0.235   0.492  0.00  0.00    -0.190 NA
ATOM     26  H   LIG    1        4.065  -0.493   0.447  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        2.772   1.145   0.082  0.00  0.00    +0.112 C 
BRANCH  27  28
ATOM     28  C   LIG    1        3.507   1.477  -1.220  0.00  0.00    +0.072 C 
BRANCH  28  29
ATOM     29  C   LIG    1        5.003   1.574  -1.026  0.00  0.00    +0.043 A 
ATOM     30  N   LIG    1        5.639   0.463  -0.568  0.00  0.00    -0.260 NA
ATOM     31  C   LIG    1        6.978   0.539  -0.397  0.00  0.00    +0.111 A 
ATOM     32  C   LIG    1        7.725   1.673  -0.664  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1        7.061   2.798  -1.138  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1        5.683   2.752  -1.325  0.00  0.00    +0.023 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 8