REMARK  Name = BDB043995
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.573   1.280   0.468  0.00  0.00    +0.080 A 
ATOM      2  C   LIG    1       -1.577   1.293   1.430  0.00  0.00    -0.007 A 
ATOM      3  C   LIG    1       -1.378   1.709   2.852  0.00  0.00    +0.047 C 
ATOM      4  C   LIG    1       -2.816   0.865   0.859  0.00  0.00    +0.061 A 
ATOM      5  N   LIG    1       -4.032   0.739   1.508  0.00  0.00    -0.321 N 
ATOM      6  H   LIG    1       -4.114   0.966   2.490  0.00  0.00    +0.169 HD
ATOM      7  C   LIG    1       -5.181   0.317   0.869  0.00  0.00    +0.257 A 
ATOM      8  C   LIG    1       -5.096  -0.015  -0.588  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1       -3.869   0.110  -1.270  0.00  0.00    +0.003 A 
ATOM     10  C   LIG    1       -3.818  -0.205  -2.634  0.00  0.00    +0.010 A 
ATOM     11  C   LIG    1       -4.968  -0.636  -3.302  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -6.178  -0.757  -2.619  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -6.245  -0.447  -1.261  0.00  0.00    +0.014 A 
ATOM     14  O   LIG    1       -6.240   0.215   1.481  0.00  0.00    -0.267 OA
ATOM     15  C   LIG    1       -2.725   0.568  -0.483  0.00  0.00    +0.044 A 
ATOM     16  S   LIG    1       -1.158   0.824  -1.078  0.00  0.00    -0.081 S 
ENDROOT
BRANCH   1  21
ATOM     17  N   LIG    1        4.070  -1.094  -0.202  0.00  0.00    -0.300 NA
ATOM     18  C   LIG    1        2.863  -1.457   0.563  0.00  0.00    +0.103 C 
ATOM     19  C   LIG    1        1.624  -0.648   0.137  0.00  0.00    +0.123 C 
ATOM     20  N   LIG    1        1.823   0.794   0.313  0.00  0.00    -0.295 N 
ATOM     21  C   LIG    1        0.811   1.704   0.625  0.00  0.00    +0.254 C 
ATOM     22  O   LIG    1        1.086   2.824   1.057  0.00  0.00    -0.269 OA
ATOM     23  C   LIG    1        3.212   1.240   0.405  0.00  0.00    +0.123 C 
ATOM     24  C   LIG    1        4.175   0.365  -0.423  0.00  0.00    +0.103 C 
BRANCH  17  26
ATOM     25  C   LIG    1        6.440  -1.726  -0.579  0.00  0.00    +0.020 C 
ATOM     26  C   LIG    1        5.271  -1.681   0.400  0.00  0.00    +0.081 C 
ENDBRANCH  17  26
ENDBRANCH   1  21
TORSDOF 2