REMARK  Name = BDB002468
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.001  -0.409   0.925  0.00  0.00    +0.193 A 
ATOM      2  N   LIG    1       -2.068   0.299   0.443  0.00  0.00    -0.296 N 
ATOM      3  C   LIG    1       -3.161  -0.523   0.622  0.00  0.00    +0.172 A 
ATOM      4  N   LIG    1       -2.756  -1.656   1.167  0.00  0.00    -0.130 NA
ATOM      5  N   LIG    1       -1.400  -1.581   1.357  0.00  0.00    -0.122 NA
ENDROOT
BRANCH   1   6
ATOM      6  S   LIG    1        0.629   0.164   0.925  0.00  0.00    -0.077 S 
BRANCH   6   7
ATOM      7  C   LIG    1        1.423  -1.127   1.929  0.00  0.00    +0.173 C 
BRANCH   7  10
ATOM      8  N   LIG    1        3.595  -1.440   0.917  0.00  0.00    -0.282 N 
ATOM      9  H   LIG    1        3.050  -1.924   0.209  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1        2.919  -0.864   1.978  0.00  0.00    +0.228 C 
ATOM     11  O   LIG    1        3.415  -0.194   2.879  0.00  0.00    -0.275 OA
BRANCH   8  13
ATOM     12  C   LIG    1        5.396  -2.055  -0.550  0.00  0.00    +0.141 A 
ATOM     13  C   LIG    1        4.979  -1.414   0.636  0.00  0.00    +0.076 A 
ATOM     14  C   LIG    1        5.926  -0.800   1.459  0.00  0.00    +0.030 A 
ATOM     15  C   LIG    1        7.287  -0.822   1.123  0.00  0.00    -0.048 A 
ATOM     16  C   LIG    1        8.290  -0.132   2.000  0.00  0.00    +0.044 C 
ATOM     17  C   LIG    1        7.688  -1.446  -0.062  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1        6.750  -2.063  -0.893  0.00  0.00    +0.048 A 
BRANCH  12  20
ATOM     19  C   LIG    1        4.777  -3.311  -2.483  0.00  0.00    +0.277 C 
ATOM     20  O   LIG    1        4.391  -2.631  -1.295  0.00  0.00    -0.493 OA
ENDBRANCH  12  20
ENDBRANCH   8  13
ENDBRANCH   7  10
ENDBRANCH   6   7
ENDBRANCH   1   6
BRANCH   2  21
ATOM     21  C   LIG    1       -2.065   1.637  -0.113  0.00  0.00    +0.199 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -1.877   1.593  -1.584  0.00  0.00    +0.125 A 
ATOM     23  O   LIG    1       -3.009   1.510  -2.341  0.00  0.00    -0.466 OA
ATOM     24  C   LIG    1       -2.618   1.484  -3.641  0.00  0.00    +0.195 A 
ATOM     25  C   LIG    1       -1.248   1.556  -3.732  0.00  0.00    +0.041 A 
ATOM     26  C   LIG    1       -0.767   1.630  -2.403  0.00  0.00    +0.046 A 
ENDBRANCH  21  22
ENDBRANCH   2  21
BRANCH   3  27
ATOM     27  C   LIG    1       -4.561  -0.196   0.233  0.00  0.00    +0.305 C 
BRANCH  27  28
ATOM     28  O   LIG    1       -4.970   0.907   1.041  0.00  0.00    -0.484 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -6.221   1.411   0.817  0.00  0.00    +0.121 A 
ATOM     30  C   LIG    1       -7.151   0.924  -0.104  0.00  0.00    +0.047 A 
ATOM     31  C   LIG    1       -8.400   1.543  -0.233  0.00  0.00    +0.023 A 
ATOM     32  C   LIG    1       -8.719   2.643   0.560  0.00  0.00    +0.041 A 
ATOM     33 CL   LIG    1      -10.255   3.399   0.398  0.00  0.00    -0.084 Cl
ATOM     34  C   LIG    1       -7.800   3.132   1.483  0.00  0.00    +0.023 A 
ATOM     35  C   LIG    1       -6.553   2.514   1.609  0.00  0.00    +0.047 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH   3  27
TORSDOF 10