REMARK  Name = BDB039259
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        4.821  -3.317  -1.143  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1        4.520  -2.016  -0.777  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1        3.121  -1.710  -0.505  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1        2.809  -0.241  -0.376  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        3.821   0.746  -0.440  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        3.503   2.107  -0.328  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1        2.189   2.538  -0.126  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        1.198   1.554  -0.049  0.00  0.00    +0.071 A 
ATOM      9  N   LIG    1       -0.171   1.597   0.135  0.00  0.00    -0.307 N 
ATOM     10  C   LIG    1       -0.632   0.299   0.138  0.00  0.00    +0.200 A 
ATOM     11  N   LIG    1        0.344  -0.555  -0.046  0.00  0.00    -0.214 NA
ATOM     12  C   LIG    1        5.250   0.332  -0.690  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        1.485   0.197  -0.166  0.00  0.00    +0.096 A 
ATOM     14  C   LIG    1        5.514  -1.100  -0.233  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1        3.977  -4.170  -1.391  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  N   LIG    1       -1.948   0.004   0.324  0.00  0.00    -0.298 N 
ATOM     17  C   LIG    1       -2.507  -0.872  -0.749  0.00  0.00    +0.125 C 
ATOM     18  C   LIG    1       -3.805  -1.565  -0.303  0.00  0.00    +0.128 C 
ATOM     19  N   LIG    1       -3.567  -2.488   0.859  0.00  0.00    -0.178 NA
ATOM     20  C   LIG    1       -2.404  -2.050   1.707  0.00  0.00    +0.128 C 
ATOM     21  C   LIG    1       -2.239  -0.521   1.691  0.00  0.00    +0.125 C 
BRANCH  19  22
ATOM     22  S   LIG    1       -4.985  -2.901   1.696  0.00  0.00    +0.029 S 
ATOM     23  O   LIG    1       -6.021  -3.141   0.714  0.00  0.00    -0.158 OA
ATOM     24  O   LIG    1       -5.163  -1.931   2.755  0.00  0.00    -0.158 OA
ATOM     25  C   LIG    1       -4.541  -4.471   2.410  0.00  0.00    +0.215 C 
ENDBRANCH  19  22
ENDBRANCH  10  16
BRANCH   1  27
ATOM     26  C   LIG    1        6.509  -4.879  -1.583  0.00  0.00    +0.282 C 
ATOM     27  O   LIG    1        6.161  -3.549  -1.198  0.00  0.00    -0.454 OA
ENDBRANCH   1  27
BRANCH   9  28
ATOM     28  C   LIG    1       -0.966   2.819   0.272  0.00  0.00    +0.109 C 
ATOM     29  C   LIG    1       -1.361   3.054   1.732  0.00  0.00    +0.033 C 
BRANCH  28  30
ATOM     30  C   LIG    1       -2.164   2.843  -0.688  0.00  0.00    +0.168 C 
BRANCH  30  31
ATOM     31  N   LIG    1       -2.541   4.198  -1.057  0.00  0.00    -0.268 N 
ATOM     32  N   LIG    1       -3.309   4.932  -0.229  0.00  0.00    -0.178 NA
ATOM     33  C   LIG    1       -3.459   6.089  -0.883  0.00  0.00    +0.154 A 
ATOM     34  C   LIG    1       -2.784   6.094  -2.115  0.00  0.00    +0.078 A 
ATOM     35 CL   LIG    1       -2.724   7.363  -3.229  0.00  0.00    -0.080 Cl
ATOM     36  C   LIG    1       -2.197   4.856  -2.204  0.00  0.00    +0.128 A 
ENDBRANCH  30  31
ENDBRANCH  28  30
ENDBRANCH   9  28
TORSDOF 6