REMARK  Name = BDB049406
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.327  -0.106   1.448  0.00  0.00    -0.284 N 
ATOM      2  H   LIG    1       -0.878  -0.975   1.159  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -1.052   0.299   2.743  0.00  0.00    +0.228 C 
ATOM      4  O   LIG    1       -1.464   1.335   3.263  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -2.148   0.022  -0.863  0.00  0.00    +0.080 A 
ATOM      6  C   LIG    1       -2.060   0.571   0.440  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1       -2.724   1.779   0.692  0.00  0.00    +0.024 A 
ATOM      8  C   LIG    1       -3.452   2.432  -0.308  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -3.531   1.890  -1.584  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -2.881   0.690  -1.863  0.00  0.00    +0.017 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -1.446  -1.249  -1.210  0.00  0.00    +0.341 C 
ATOM     12  O   LIG    1       -0.501  -1.702  -0.578  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1       -1.429  -3.077  -2.675  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1       -2.018  -1.833  -2.292  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   6
BRANCH   3  15
ATOM     15  C   LIG    1       -0.234  -0.679   3.587  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  S   LIG    1        0.667  -1.942   2.645  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.833  -0.953   1.852  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        2.066  -1.111   0.518  0.00  0.00    -0.332 N 
ATOM     19  H   LIG    1        1.565  -1.751  -0.085  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        2.987  -0.168   0.149  0.00  0.00    +0.085 A 
ATOM     21  C   LIG    1        3.266   0.523   1.324  0.00  0.00    +0.093 A 
ATOM     22  C   LIG    1        4.183   1.573   1.296  0.00  0.00    +0.049 A 
ATOM     23  C   LIG    1        4.747   1.843   0.059  0.00  0.00    +0.113 A 
ATOM     24  N   LIG    1        4.470   1.173  -1.087  0.00  0.00    -0.261 NA
ATOM     25  C   LIG    1        3.580   0.153  -1.059  0.00  0.00    +0.138 A 
ATOM     26  N   LIG    1        2.531   0.022   2.375  0.00  0.00    -0.222 NA
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 6