REMARK  Name = BDB045541
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.388  -0.222   1.410  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        2.097  -1.412   1.232  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        3.493  -1.414   1.184  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        4.206  -0.217   1.319  0.00  0.00    -0.042 A 
ATOM      5  C   LIG    1        3.492   0.976   1.489  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        2.093   0.974   1.535  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1        0.030  -0.373   1.431  0.00  0.00    -0.489 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -0.794   0.775   1.665  0.00  0.00    +0.272 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -1.090   1.530   0.370  0.00  0.00    +0.303 C 
BRANCH   9  10
ATOM     10  O   LIG    1       -1.965   0.766  -0.466  0.00  0.00    -0.390 OA
BRANCH  10  13
ATOM     11  C   LIG    1       -3.686  -0.665  -1.866  0.00  0.00    +0.069 C 
ATOM     12  C   LIG    1       -4.129   0.309  -0.792  0.00  0.00    +0.084 C 
ATOM     13  N   LIG    1       -3.293   1.014  -0.084  0.00  0.00    -0.089 NA
BRANCH  12  14
ATOM     14  C   LIG    1       -5.592   0.469  -0.540  0.00  0.00    -0.001 A 
ATOM     15  C   LIG    1       -6.532   0.295  -1.562  0.00  0.00    +0.010 A 
ATOM     16  C   LIG    1       -7.894   0.459  -1.296  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -8.320   0.801  -0.013  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -7.387   0.987   1.006  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -6.026   0.826   0.744  0.00  0.00    +0.010 A 
ENDBRANCH  12  14
ENDBRANCH  10  13
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  20
ATOM     20  C   LIG    1        5.716  -0.214   1.248  0.00  0.00    +0.083 C 
BRANCH  20  21
ATOM     21  C   LIG    1        6.239  -0.165  -0.152  0.00  0.00    +0.058 A 
ATOM     22  C   LIG    1        6.757  -1.176  -0.864  0.00  0.00    +0.204 A 
ATOM     23  N   LIG    1        7.181  -0.836  -2.110  0.00  0.00    -0.287 N 
ATOM     24  H   LIG    1        7.591  -1.464  -2.783  0.00  0.00    +0.172 HD
ATOM     25  C   LIG    1        7.026   0.486  -2.451  0.00  0.00    +0.291 A 
ATOM     26  O   LIG    1        7.338   1.005  -3.509  0.00  0.00    -0.260 OA
ATOM     27  S   LIG    1        6.299   1.324  -1.077  0.00  0.00    -0.028 S 
BRANCH  22  28
ATOM     28  O   LIG    1        6.882  -2.462  -0.448  0.00  0.00    -0.493 OA
ATOM     29  H   LIG    1        7.243  -2.974  -1.188  0.00  0.00    +0.294 HD
ENDBRANCH  22  28
ENDBRANCH  20  21
ENDBRANCH   4  20
TORSDOF 9