REMARK  Name = BDB001413
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.024   1.266  -1.619  0.00  0.00    +0.133 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -0.707   2.508  -2.108  0.00  0.00    -0.032 A 
ATOM      3  C   LIG    1       -0.800   2.777  -3.483  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -1.483   3.906  -3.940  0.00  0.00    +0.000 A 
ATOM      5  C   LIG    1       -2.077   4.779  -3.032  0.00  0.00    +0.000 A 
ATOM      6  C   LIG    1       -1.986   4.529  -1.665  0.00  0.00    +0.000 A 
ATOM      7  C   LIG    1       -1.305   3.401  -1.204  0.00  0.00    +0.005 A 
ENDBRANCH   1   2
BRANCH   1   9
ATOM      8  O   LIG    1        1.591   2.632  -0.315  0.00  0.00    -0.289 OA
ATOM      9  C   LIG    1        1.312   1.576  -0.871  0.00  0.00    +0.197 C 
BRANCH   9  10
ATOM     10  C   LIG    1        2.294   0.421  -0.736  0.00  0.00    +0.120 C 
ATOM     11  S   LIG    1        3.361   0.292  -2.006  0.00  0.00    -0.032 S 
BRANCH  10  12
ATOM     12  N   LIG    1        2.097  -0.323   0.410  0.00  0.00    -0.306 N 
ATOM     13  H   LIG    1        1.275  -0.033   0.948  0.00  0.00    +0.153 HD
BRANCH  12  14
ATOM     14  C   LIG    1        2.764  -1.443   0.951  0.00  0.00    +0.032 A 
ATOM     15  C   LIG    1        3.930  -2.015   0.448  0.00  0.00    +0.023 A 
ATOM     16  C   LIG    1        4.502  -3.133   1.069  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1        3.916  -3.687   2.204  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        2.758  -3.120   2.724  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        2.189  -2.005   2.103  0.00  0.00    +0.023 A 
ENDBRANCH  12  14
ENDBRANCH  10  12
ENDBRANCH   9  10
ENDBRANCH   1   9
BRANCH   1  20
ATOM     20  C   LIG    1       -0.920   0.382  -0.834  0.00  0.00    +0.100 C 
ATOM     21  N   LIG    1       -0.702   0.083   0.409  0.00  0.00    -0.259 NA
BRANCH  21  22
ATOM     22  C   LIG    1       -1.656  -0.753   1.006  0.00  0.00    +0.064 A 
ATOM     23  C   LIG    1       -1.522  -2.142   0.932  0.00  0.00    +0.028 A 
ATOM     24  C   LIG    1       -2.461  -2.974   1.544  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -3.534  -2.419   2.240  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -3.665  -1.034   2.329  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -2.724  -0.203   1.717  0.00  0.00    +0.028 A 
ENDBRANCH  21  22
ENDBRANCH   1  20
TORSDOF 7