REMARK  Name = BDB044001
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.997   2.860  -1.273  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1       -1.285   1.400  -1.118  0.00  0.00    -0.007 A 
ATOM      3  C   LIG    1       -2.520   0.868  -0.622  0.00  0.00    +0.061 A 
ATOM      4  N   LIG    1       -3.612   1.588  -0.169  0.00  0.00    -0.321 N 
ATOM      5  H   LIG    1       -3.594   2.598  -0.157  0.00  0.00    +0.169 HD
ATOM      6  C   LIG    1       -4.768   0.985   0.289  0.00  0.00    +0.257 A 
ATOM      7  C   LIG    1       -4.834  -0.510   0.284  0.00  0.00    +0.048 A 
ATOM      8  C   LIG    1       -3.735  -1.262  -0.176  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1       -3.822  -2.660  -0.172  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -4.984  -3.293   0.282  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -6.066  -2.540   0.737  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -5.995  -1.147   0.738  0.00  0.00    +0.014 A 
ATOM     13  O   LIG    1       -5.712   1.660   0.689  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1       -2.567  -0.507  -0.630  0.00  0.00    +0.044 A 
ATOM     15  S   LIG    1       -1.132  -1.180  -1.227  0.00  0.00    -0.081 S 
ATOM     16  C   LIG    1       -0.411   0.364  -1.446  0.00  0.00    +0.079 A 
ENDROOT
BRANCH  16  17
ATOM     17  C   LIG    1        0.963   0.401  -1.931  0.00  0.00    +0.251 C 
ATOM     18  N   LIG    1        1.737   1.400  -1.375  0.00  0.00    -0.310 N 
ATOM     19  H   LIG    1        1.409   1.828  -0.520  0.00  0.00    +0.149 HD
ATOM     20  O   LIG    1        1.435  -0.407  -2.728  0.00  0.00    -0.270 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.169   1.447  -1.592  0.00  0.00    +0.120 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.964   0.464  -0.708  0.00  0.00    +0.103 C 
BRANCH  22  23
ATOM     23  N   LIG    1        3.783   0.757   0.735  0.00  0.00    -0.301 NA
ATOM     24  C   LIG    1        2.761  -0.117   1.344  0.00  0.00    +0.084 C 
ATOM     25  C   LIG    1        3.468  -1.409   1.739  0.00  0.00    +0.017 C 
ATOM     26  C   LIG    1        4.951  -1.073   1.727  0.00  0.00    +0.017 C 
ATOM     27  C   LIG    1        4.998   0.429   1.503  0.00  0.00    +0.084 C 
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  16  17
TORSDOF 4