REMARK  Name = BDB023962
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.834   5.867   0.300  0.00  0.00    +0.109 C 
ATOM      2  C   LIG    1       -1.551   4.551   0.457  0.00  0.00    +0.213 C 
ATOM      3  N   LIG    1       -0.770   3.410   0.600  0.00  0.00    -0.297 N 
ATOM      4  C   LIG    1       -1.509   2.153   0.834  0.00  0.00    +0.146 C 
ATOM      5  C   LIG    1       -0.627   0.978   0.603  0.00  0.00    +0.018 A 
ATOM      6  C   LIG    1       -0.902  -0.407   0.541  0.00  0.00    +0.099 A 
ATOM      7  N   LIG    1        0.204  -1.121   0.291  0.00  0.00    -0.170 NA
ATOM      8  N   LIG    1        1.184  -0.202   0.178  0.00  0.00    -0.264 N 
ATOM      9  C   LIG    1        0.732   1.067   0.380  0.00  0.00    +0.046 A 
ATOM     10  C   LIG    1        1.496   2.336   0.335  0.00  0.00    +0.074 C 
ATOM     11  C   LIG    1        0.654   3.446   1.000  0.00  0.00    +0.114 C 
ATOM     12  O   LIG    1       -2.781   4.514   0.445  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   6  13
ATOM     13  C   LIG    1       -2.222  -1.027   0.729  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1       -2.731  -2.078  -0.122  0.00  0.00    -0.002 A 
ATOM     15  C   LIG    1       -4.010  -2.476   0.283  0.00  0.00    +0.020 A 
ATOM     16  C   LIG    1       -4.726  -3.484  -0.396  0.00  0.00    +0.015 A 
ATOM     17  C   LIG    1       -4.144  -4.101  -1.504  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -2.880  -3.729  -1.933  0.00  0.00    +0.001 A 
ATOM     19  S   LIG    1       -4.544  -1.594   1.662  0.00  0.00    -0.096 S 
ATOM     20  C   LIG    1       -2.175  -2.729  -1.256  0.00  0.00    +0.010 A 
ATOM     21  C   LIG    1       -3.104  -0.688   1.731  0.00  0.00    +0.056 A 
ENDBRANCH   6  13
BRANCH   8  22
ATOM     22  C   LIG    1        2.542  -0.634  -0.123  0.00  0.00    +0.112 C 
ATOM     23  C   LIG    1        3.206  -1.289   1.096  0.00  0.00    +0.055 C 
ATOM     24  C   LIG    1        4.289  -2.274   0.677  0.00  0.00    +0.162 C 
ATOM     25  O   LIG    1        4.915  -1.816  -0.517  0.00  0.00    -0.380 OA
ATOM     26  C   LIG    1        4.057  -1.918  -1.656  0.00  0.00    +0.162 C 
ATOM     27  C   LIG    1        2.608  -1.554  -1.344  0.00  0.00    +0.055 C 
ENDBRANCH   8  22
TORSDOF 2