REMARK  Name = BDB049394
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.030   1.427   1.206  0.00  0.00    -0.284 N 
ATOM      2  H   LIG    1       -1.079   0.411   1.133  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.286   1.921   2.264  0.00  0.00    +0.228 C 
ATOM      4  O   LIG    1        0.052   3.090   2.430  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -2.424   1.433  -0.818  0.00  0.00    +0.080 A 
ATOM      6  C   LIG    1       -1.664   2.130   0.153  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1       -1.569   3.526   0.047  0.00  0.00    +0.024 A 
ATOM      8  C   LIG    1       -2.190   4.222  -0.995  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -2.924   3.536  -1.952  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -3.042   2.152  -1.863  0.00  0.00    +0.017 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -2.660  -0.046  -0.848  0.00  0.00    +0.341 C 
ATOM     12  O   LIG    1       -3.293  -0.602  -1.734  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1       -2.238  -2.099   0.196  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1       -2.100  -0.676   0.215  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   6
BRANCH   3  15
ATOM     15  C   LIG    1        0.043   0.856   3.301  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  S   LIG    1        1.825   0.570   3.425  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        2.092  -0.432   2.052  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        3.220  -1.193   1.989  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        3.942  -1.222   2.692  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        3.175  -1.911   0.823  0.00  0.00    +0.070 A 
ATOM     21  C   LIG    1        1.995  -1.493   0.207  0.00  0.00    +0.131 A 
ATOM     22  C   LIG    1        1.681  -2.023  -1.062  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1        2.512  -3.001  -1.621  0.00  0.00    +0.048 A 
ATOM     24  C   LIG    1        3.676  -3.405  -0.965  0.00  0.00    +0.006 A 
ATOM     25  C   LIG    1        4.042  -2.858   0.270  0.00  0.00    +0.028 A 
ATOM     26  N   LIG    1        1.320  -0.589   1.006  0.00  0.00    -0.218 NA
BRANCH  22  27
ATOM     27  O   LIG    1        0.553  -1.671  -1.777  0.00  0.00    -0.493 OA
ATOM     28  C   LIG    1        0.642  -0.306  -2.186  0.00  0.00    +0.277 C 
ENDBRANCH  22  27
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 7