REMARK  Name = BDB014968
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.083   0.843   0.974  0.00  0.00    +0.043 A 
ATOM      2  C   LIG    1       -1.126  -0.037   1.310  0.00  0.00    +0.138 A 
ATOM      3  C   LIG    1       -2.398   0.468   1.608  0.00  0.00    +0.049 A 
ATOM      4  C   LIG    1       -2.651   1.838   1.515  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1       -1.638   2.716   1.129  0.00  0.00    +0.049 A 
ATOM      6  C   LIG    1       -0.355   2.220   0.888  0.00  0.00    +0.038 A 
ENDROOT
BRANCH   1  16
ATOM      7  C   LIG    1        4.824   0.584   1.732  0.00  0.00    +0.064 C 
ATOM      8  C   LIG    1        3.526   0.266   1.084  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1        3.224  -0.580   0.035  0.00  0.00    +0.041 A 
ATOM     10  C   LIG    1        4.117  -1.417  -0.760  0.00  0.00    +0.165 C 
ATOM     11  C   LIG    1        3.438  -2.278  -1.821  0.00  0.00    +0.080 C 
ATOM     12  C   LIG    1        2.162  -1.629  -2.377  0.00  0.00    +0.013 C 
ATOM     13  C   LIG    1        1.152  -1.286  -1.270  0.00  0.00    +0.038 C 
ATOM     14  O   LIG    1        5.329  -1.480  -0.565  0.00  0.00    -0.292 OA
ATOM     15  C   LIG    1        1.817  -0.504  -0.187  0.00  0.00    -0.011 A 
ATOM     16  C   LIG    1        1.287   0.381   0.736  0.00  0.00    +0.054 A 
ATOM     17  N   LIG    1        2.346   0.839   1.494  0.00  0.00    -0.357 N 
ATOM     18  H   LIG    1        2.259   1.502   2.253  0.00  0.00    +0.166 HD
ENDBRANCH   1  16
BRANCH   5  19
ATOM     19  N   LIG    1       -1.946   4.106   1.084  0.00  0.00    -0.221 N 
ATOM     20  H   LIG    1       -2.836   4.409   1.478  0.00  0.00    +0.173 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.461   5.082  -0.196  0.00  0.00    +0.040 S 
ATOM     22  O   LIG    1       -0.024   5.033  -0.340  0.00  0.00    -0.155 OA
ATOM     23  O   LIG    1       -2.151   6.340  -0.000  0.00  0.00    -0.155 OA
ATOM     24  C   LIG    1       -2.208   4.277  -1.600  0.00  0.00    +0.218 C 
ENDBRANCH  19  21
ENDBRANCH   5  19
BRANCH   2  25
ATOM     25  O   LIG    1       -0.839  -1.379   1.450  0.00  0.00    -0.455 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -1.751  -2.293   0.971  0.00  0.00    +0.128 A 
ATOM     27  C   LIG    1       -1.993  -3.412   1.769  0.00  0.00    +0.046 A 
ATOM     28  C   LIG    1       -2.878  -4.399   1.335  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1       -3.506  -4.275   0.095  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -3.246  -3.169  -0.714  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1       -2.362  -2.180  -0.281  0.00  0.00    +0.046 A 
ENDBRANCH  25  26
ENDBRANCH   2  25
TORSDOF 5