REMARK  Name = BDB059837
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.248   1.349  -0.165  0.00  0.00    +0.199 A 
ATOM      2  N   LIG    1       -1.133  -0.012   0.042  0.00  0.00    -0.322 N 
ATOM      3  C   LIG    1       -0.098  -0.200   0.919  0.00  0.00    +0.133 A 
ATOM      4  C   LIG    1        0.408   1.048   1.180  0.00  0.00    +0.157 A 
ATOM      5  N   LIG    1       -0.304   1.997   0.508  0.00  0.00    -0.207 NA
ENDROOT
BRANCH   1   9
ATOM      6  C   LIG    1       -2.881   4.310  -1.736  0.00  0.00    +0.128 C 
ATOM      7  N   LIG    1       -2.093   3.417  -0.932  0.00  0.00    -0.312 N 
ATOM      8  H   LIG    1       -1.291   3.760  -0.412  0.00  0.00    +0.149 HD
ATOM      9  C   LIG    1       -2.236   2.047  -0.980  0.00  0.00    +0.279 C 
ATOM     10  O   LIG    1       -3.104   1.496  -1.649  0.00  0.00    -0.267 OA
ENDBRANCH   1   9
BRANCH   2  11
ATOM     11  C   LIG    1       -1.976  -1.039  -0.538  0.00  0.00    +0.089 C 
ATOM     12  C   LIG    1       -1.373  -2.444  -0.653  0.00  0.00    +0.025 C 
ATOM     13  C   LIG    1       -2.595  -3.300  -0.946  0.00  0.00    +0.002 C 
ATOM     14  C   LIG    1       -3.681  -2.722  -0.045  0.00  0.00    +0.002 C 
ATOM     15  C   LIG    1       -3.273  -1.275   0.244  0.00  0.00    +0.025 C 
ENDBRANCH   2  11
BRANCH   4  16
ATOM     16  N   LIG    1        1.462   1.431   1.983  0.00  0.00    -0.198 N 
ATOM     17  H   LIG    1        1.717   2.415   1.960  0.00  0.00    +0.175 HD
BRANCH  16  18
ATOM     18  S   LIG    1        2.711   0.426   2.451  0.00  0.00    +0.077 S 
ATOM     19  O   LIG    1        3.709   1.230   3.124  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1        2.146  -0.741   3.100  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.413  -0.106   0.911  0.00  0.00    +0.152 A 
ATOM     22  C   LIG    1        3.850   0.825  -0.032  0.00  0.00    +0.162 A 
ATOM     23  C   LIG    1        4.392   0.372  -1.240  0.00  0.00    +0.085 A 
ATOM     24 CL   LIG    1        4.937   1.501  -2.426  0.00  0.00    -0.080 Cl
ATOM     25  C   LIG    1        4.493  -0.993  -1.509  0.00  0.00    +0.039 A 
ATOM     26  C   LIG    1        4.051  -1.911  -0.559  0.00  0.00    +0.021 A 
ATOM     27 BR   LIG    1        4.174  -3.762  -0.920  0.00  0.00    -0.050 Br
ATOM     28  C   LIG    1        3.513  -1.480   0.651  0.00  0.00    +0.048 A 
BRANCH  22  29
ATOM     29  O   LIG    1        3.740   2.167   0.214  0.00  0.00    -0.503 OA
ATOM     30  H   LIG    1        4.142   2.646  -0.537  0.00  0.00    +0.292 HD
ENDBRANCH  22  29
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   4  16
TORSDOF 6