REMARK  Name = BDB002912
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.458  -0.133  -2.458  0.00  0.00    +0.178 A 
ATOM      2  C   LIG    1        1.183   0.853  -1.815  0.00  0.00    +0.127 A 
ATOM      3  N   LIG    1        1.628   1.883  -2.633  0.00  0.00    -0.139 NA
ATOM      4  N   LIG    1        1.309   1.673  -3.899  0.00  0.00    -0.108 NA
ATOM      5  S   LIG    1        0.461   0.249  -4.123  0.00  0.00    +0.056 S 
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1        1.439   0.877  -0.390  0.00  0.00    +0.005 A 
ATOM      7  C   LIG    1        0.930   1.925   0.387  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1        1.143   1.941   1.767  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        1.875   0.921   2.372  0.00  0.00    +0.000 A 
ATOM     10  C   LIG    1        2.403  -0.114   1.601  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        2.189  -0.136   0.221  0.00  0.00    +0.010 A 
ENDBRANCH   2   6
BRANCH   1  13
ATOM     12  O   LIG    1        0.662  -2.530  -1.662  0.00  0.00    -0.164 OA
ATOM     13  S   LIG    1       -0.388  -1.580  -1.973  0.00  0.00    +0.035 S 
ATOM     14  O   LIG    1       -1.395  -1.855  -2.978  0.00  0.00    -0.164 OA
BRANCH  13  15
ATOM     15  C   LIG    1       -1.254  -1.182  -0.475  0.00  0.00    +0.094 A 
ATOM     16  C   LIG    1       -2.256  -0.205  -0.508  0.00  0.00    +0.029 A 
ATOM     17  C   LIG    1       -2.917   0.137   0.673  0.00  0.00    +0.022 A 
ATOM     18  C   LIG    1       -2.581  -0.501   1.868  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1       -3.391  -0.067   3.323  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1       -1.596  -1.489   1.893  0.00  0.00    +0.022 A 
ATOM     21  C   LIG    1       -0.931  -1.838   0.717  0.00  0.00    +0.029 A 
ENDBRANCH  13  15
ENDBRANCH   1  13
TORSDOF 3