REMARK  Name = BDB054009
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.307  -0.809  -1.268  0.00  0.00    +0.063 A 
ATOM      2  N   LIG    1       -3.459  -1.379  -0.758  0.00  0.00    -0.260 N 
ATOM      3  N   LIG    1       -4.538  -1.194  -1.553  0.00  0.00    -0.175 NA
ATOM      4  C   LIG    1       -4.082  -0.477  -2.584  0.00  0.00    +0.066 A 
ATOM      5  C   LIG    1       -2.699  -0.218  -2.454  0.00  0.00    +0.052 A 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -5.020  -0.049  -3.676  0.00  0.00    +0.033 C 
ATOM      7  C   LIG    1       -4.531  -0.496  -5.057  0.00  0.00    +0.014 C 
ATOM      8  C   LIG    1       -5.251   1.463  -3.650  0.00  0.00    +0.014 C 
ENDBRANCH   4   6
BRANCH   1  10
ATOM      9  C   LIG    1        0.091  -0.635  -1.204  0.00  0.00    +0.071 C 
ATOM     10  C   LIG    1       -1.068  -0.895  -0.580  0.00  0.00    +0.032 C 
BRANCH   9  13
ATOM     11  N   LIG    1        2.481  -0.447  -1.232  0.00  0.00    -0.186 N 
ATOM     12  H   LIG    1        2.412  -0.197  -2.213  0.00  0.00    +0.176 HD
ATOM     13  C   LIG    1        1.362  -0.719  -0.446  0.00  0.00    +0.256 C 
ATOM     14  O   LIG    1        1.413  -0.955   0.749  0.00  0.00    -0.269 OA
BRANCH  11  15
ATOM     15  S   LIG    1        4.050  -0.696  -0.751  0.00  0.00    +0.045 S 
ATOM     16  O   LIG    1        4.164  -2.026  -0.201  0.00  0.00    -0.155 OA
ATOM     17  O   LIG    1        4.843  -0.293  -1.895  0.00  0.00    -0.155 OA
BRANCH  15  18
ATOM     18  C   LIG    1        4.278   0.533   0.536  0.00  0.00    +0.189 C 
BRANCH  18  19
ATOM     19  C   LIG    1        5.705   0.500   1.076  0.00  0.00    +0.024 C 
BRANCH  19  20
ATOM     20  C   LIG    1        5.921   1.595   2.123  0.00  0.00    +0.001 C 
BRANCH  20  22
ATOM     21  C   LIG    1        8.449   1.789   1.821  0.00  0.00    +0.004 C 
ATOM     22  C   LIG    1        7.299   1.541   2.785  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  15  18
ENDBRANCH  11  15
ENDBRANCH   9  13
ENDBRANCH   1  10
BRANCH   2  23
ATOM     23  C   LIG    1       -3.633  -2.175   0.460  0.00  0.00    +0.180 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.717  -1.325   1.711  0.00  0.00    -0.008 A 
ATOM     25  C   LIG    1       -3.021  -1.652   2.888  0.00  0.00    +0.047 A 
ATOM     26 CL   LIG    1       -2.009  -3.049   2.997  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -3.133  -0.858   4.035  0.00  0.00    +0.040 A 
ATOM     28  C   LIG    1       -3.960   0.260   4.025  0.00  0.00    +0.042 A 
ATOM     29 CL   LIG    1       -4.106   1.230   5.438  0.00  0.00    -0.083 Cl
ATOM     30  C   LIG    1       -4.681   0.591   2.883  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -4.566  -0.200   1.737  0.00  0.00    +0.008 A 
ENDBRANCH  23  24
ENDBRANCH   2  23
TORSDOF 10