REMARK  Name = BDB049392
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.279  -0.963  -0.839  0.00  0.00    -0.284 N 
ATOM      2  H   LIG    1       -1.476  -0.894   0.158  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.787  -2.178  -1.284  0.00  0.00    +0.228 C 
ATOM      4  O   LIG    1       -0.450  -2.445  -2.436  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -2.088   1.355  -0.931  0.00  0.00    +0.080 A 
ATOM      6  C   LIG    1       -1.491   0.236  -1.561  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1       -1.106   0.356  -2.905  0.00  0.00    +0.024 A 
ATOM      8  C   LIG    1       -1.290   1.549  -3.612  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -1.863   2.648  -2.989  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -2.261   2.551  -1.658  0.00  0.00    +0.017 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -2.607   1.392   0.474  0.00  0.00    +0.341 C 
ATOM     12  O   LIG    1       -3.058   2.404   0.993  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1       -3.061   0.159   2.410  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1       -2.552   0.175   1.074  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   6
BRANCH   3  15
ATOM     15  C   LIG    1       -0.721  -3.232  -0.185  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  S   LIG    1        0.990  -3.772   0.089  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.686  -2.310   0.670  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        3.033  -2.124   0.595  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        3.691  -2.788   0.215  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        3.311  -0.877   1.093  0.00  0.00    +0.068 A 
ATOM     21  C   LIG    1        2.064  -0.366   1.463  0.00  0.00    +0.108 A 
ATOM     22  C   LIG    1        2.030   0.926   2.013  0.00  0.00    +0.068 A 
ATOM     23  C   LIG    1        3.202   1.663   2.180  0.00  0.00    +0.022 A 
ATOM     24  C   LIG    1        4.427   1.114   1.797  0.00  0.00    +0.004 A 
ATOM     25 CL   LIG    1        0.499   1.532   2.457  0.00  0.00    -0.081 Cl
ATOM     26  C   LIG    1        4.509  -0.171   1.244  0.00  0.00    +0.028 A 
ATOM     27  N   LIG    1        1.064  -1.284   1.196  0.00  0.00    -0.221 NA
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 6