REMARK  Name = BDB058669
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.751   2.932   3.013  0.00  0.00    +0.068 C 
ATOM      2  C   LIG    1        2.974   1.958   1.901  0.00  0.00    +0.069 C 
ATOM      3  C   LIG    1        1.902   1.401   1.053  0.00  0.00    +0.062 C 
ATOM      4  C   LIG    1        0.608   1.709   1.211  0.00  0.00    +0.030 C 
ATOM      5  C   LIG    1        2.617   0.491   0.121  0.00  0.00    +0.272 C 
ATOM      6  O   LIG    1        2.115  -0.194  -0.749  0.00  0.00    -0.268 OA
ATOM      7  N   LIG    1        3.961   0.633   0.512  0.00  0.00    -0.156 N 
ATOM      8  N   LIG    1        4.154   1.509   1.577  0.00  0.00    -0.177 NA
ENDROOT
BRANCH   7   9
ATOM      9  C   LIG    1        5.099  -0.008  -0.042  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        5.000  -0.902  -1.117  0.00  0.00    +0.026 A 
ATOM     11  C   LIG    1        6.138  -1.523  -1.649  0.00  0.00    +0.017 A 
ATOM     12  C   LIG    1        7.394  -1.266  -1.099  0.00  0.00    +0.059 A 
ATOM     13  C   LIG    1        7.520  -0.365  -0.040  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1        6.378   0.253   0.483  0.00  0.00    +0.026 A 
BRANCH  12  15
ATOM     15  C   LIG    1        8.577  -1.938  -1.682  0.00  0.00    +0.337 C 
ATOM     16  O   LIG    1        8.738  -2.089  -2.880  0.00  0.00    -0.245 OA
BRANCH  15  17
ATOM     17  O   LIG    1        9.431  -2.400  -0.744  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1        9.087  -2.361   0.168  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   7   9
BRANCH   4  19
ATOM     19  C   LIG    1       -0.469   1.203   0.427  0.00  0.00    +0.014 A 
ATOM     20  S   LIG    1       -1.966   0.867   1.220  0.00  0.00    -0.089 S 
ATOM     21  C   LIG    1       -2.719   0.349  -0.224  0.00  0.00    +0.022 A 
ATOM     22  C   LIG    1       -1.866   0.452  -1.301  0.00  0.00    +0.017 A 
ATOM     23  C   LIG    1       -0.586   0.959  -0.929  0.00  0.00    +0.016 A 
BRANCH  21  24
ATOM     24  C   LIG    1       -4.102  -0.127  -0.190  0.00  0.00    +0.019 A 
ATOM     25  C   LIG    1       -4.455  -1.464  -0.398  0.00  0.00    +0.135 A 
ATOM     26  C   LIG    1       -5.786  -1.900  -0.389  0.00  0.00    +0.037 A 
ATOM     27  C   LIG    1       -6.818  -0.978  -0.162  0.00  0.00    -0.045 A 
ATOM     28  C   LIG    1       -8.245  -1.456  -0.152  0.00  0.00    +0.044 C 
ATOM     29  C   LIG    1       -6.493   0.378   0.054  0.00  0.00    -0.047 A 
ATOM     30  C   LIG    1       -7.565   1.407   0.300  0.00  0.00    +0.044 C 
ATOM     31  C   LIG    1       -5.144   0.786   0.035  0.00  0.00    +0.015 A 
BRANCH  25  32
ATOM     32  N   LIG    1       -3.433  -2.460  -0.624  0.00  0.00    +0.057 N 
ATOM     33  O   LIG    1       -3.222  -2.786  -1.800  0.00  0.00    -0.126 OA
ATOM     34  O   LIG    1       -2.881  -2.937   0.376  0.00  0.00    -0.126 OA
ENDBRANCH  25  32
ENDBRANCH  21  24
ENDBRANCH   4  19
TORSDOF 6