REMARK  Name = BDB049403
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.174  -1.337  -1.528  0.00  0.00    +0.173 C 
ENDROOT
BRANCH   1   4
ATOM      2  N   LIG    1       -2.116  -1.433  -0.770  0.00  0.00    -0.284 N 
ATOM      3  H   LIG    1       -1.737  -0.767  -0.099  0.00  0.00    +0.155 HD
ATOM      4  C   LIG    1       -1.232  -1.872  -1.743  0.00  0.00    +0.228 C 
ATOM      5  O   LIG    1       -1.493  -2.613  -2.686  0.00  0.00    -0.275 OA
BRANCH   2   7
ATOM      6  C   LIG    1       -4.236  -1.106   0.426  0.00  0.00    +0.080 A 
ATOM      7  C   LIG    1       -3.491  -1.724  -0.609  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1       -4.149  -2.627  -1.457  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1       -5.508  -2.916  -1.298  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -6.237  -2.307  -0.286  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -5.606  -1.409   0.570  0.00  0.00    +0.017 A 
BRANCH   6  12
ATOM     12  C   LIG    1       -3.699  -0.119   1.418  0.00  0.00    +0.341 C 
ATOM     13  O   LIG    1       -4.395   0.435   2.256  0.00  0.00    -0.245 OA
BRANCH  12  15
ATOM     14  C   LIG    1       -1.803   1.006   2.208  0.00  0.00    +0.280 C 
ATOM     15  O   LIG    1       -2.362   0.075   1.276  0.00  0.00    -0.464 OA
ENDBRANCH  12  15
ENDBRANCH   6  12
ENDBRANCH   2   7
ENDBRANCH   1   4
BRANCH   1  16
ATOM     16  S   LIG    1        0.229   0.418  -1.999  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.785   0.841  -1.397  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        2.357   2.025  -1.753  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        1.946   2.711  -2.368  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        3.571   2.107  -1.120  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1        3.658   0.921  -0.396  0.00  0.00    +0.092 A 
ATOM     22  C   LIG    1        4.798   0.679   0.386  0.00  0.00    +0.052 A 
ATOM     23  C   LIG    1        5.843   1.614   0.384  0.00  0.00    +0.027 A 
ATOM     24  C   LIG    1        5.690   2.819  -0.314  0.00  0.00    +0.025 A 
ATOM     25  C   LIG    1        4.561   3.087  -1.102  0.00  0.00    +0.029 A 
ATOM     26  N   LIG    1        2.534   0.147  -0.577  0.00  0.00    -0.222 NA
BRANCH  23  27
ATOM     27  N   LIG    1        6.936   1.442   1.248  0.00  0.00    -0.358 N 
ATOM     28  H   LIG    1        7.767   1.953   0.967  0.00  0.00    +0.142 HD
ATOM     29  H   LIG    1        7.136   0.471   1.465  0.00  0.00    +0.142 HD
ENDBRANCH  23  27
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 7