REMARK  Name = BDB022111
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.127  -1.257   1.276  0.00  0.00    +0.078 A 
ATOM      2  C   LIG    1       -0.982  -1.456   0.200  0.00  0.00    +0.057 A 
ATOM      3  C   LIG    1       -0.815  -2.329  -0.992  0.00  0.00    +0.066 C 
ATOM      4  N   LIG    1       -2.115  -0.677   0.448  0.00  0.00    -0.202 N 
ATOM      5  N   LIG    1       -2.013  -0.039   1.655  0.00  0.00    -0.171 NA
ATOM      6  C   LIG    1       -0.840  -0.422   2.149  0.00  0.00    +0.148 A 
ENDROOT
BRANCH   1  12
ATOM      7  C   LIG    1        5.621   0.921  -0.380  0.00  0.00    +0.403 C 
ATOM      8  N   LIG    1        4.601   0.029  -0.125  0.00  0.00    -0.264 N 
ATOM      9  C   LIG    1        4.629  -0.898   1.009  0.00  0.00    +0.130 C 
ATOM     10  C   LIG    1        3.559  -1.992   0.906  0.00  0.00    +0.127 C 
ATOM     11  N   LIG    1        2.222  -1.432   0.686  0.00  0.00    -0.294 N 
ATOM     12  C   LIG    1        1.177  -1.849   1.509  0.00  0.00    +0.250 C 
ATOM     13  O   LIG    1        1.330  -2.664   2.414  0.00  0.00    -0.270 OA
ATOM     14  C   LIG    1        2.138  -0.271  -0.216  0.00  0.00    +0.127 C 
ATOM     15  C   LIG    1        3.432  -0.012  -0.999  0.00  0.00    +0.130 C 
ATOM     16  O   LIG    1        5.636   1.690  -1.333  0.00  0.00    -0.226 OA
BRANCH   7  17
ATOM     17  O   LIG    1        6.607   0.853   0.555  0.00  0.00    -0.451 OA
BRANCH  17  19
ATOM     18  C   LIG    1        8.698   1.572   1.457  0.00  0.00    +0.048 C 
ATOM     19  C   LIG    1        7.690   1.766   0.341  0.00  0.00    +0.230 C 
ENDBRANCH  17  19
ENDBRANCH   7  17
ENDBRANCH   1  12
BRANCH   4  20
ATOM     20  C   LIG    1       -3.285  -0.497  -0.383  0.00  0.00    +0.252 A 
ATOM     21  N   LIG    1       -4.261   0.318   0.066  0.00  0.00    -0.210 NA
ATOM     22  C   LIG    1       -5.347   0.493  -0.717  0.00  0.00    +0.086 A 
ATOM     23  C   LIG    1       -5.520  -0.164  -1.924  0.00  0.00    -0.006 A 
ATOM     24  C   LIG    1       -6.723  -0.042  -2.801  0.00  0.00    +0.047 C 
ATOM     25  C   LIG    1       -4.458  -0.960  -2.301  0.00  0.00    +0.120 A 
ATOM     26  N   LIG    1       -3.344  -1.141  -1.567  0.00  0.00    -0.219 NA
BRANCH  22  27
ATOM     27  C   LIG    1       -6.320   1.415  -0.123  0.00  0.00    +0.038 A 
ATOM     28  S   LIG    1       -6.824   2.826  -0.961  0.00  0.00    -0.095 S 
ATOM     29  C   LIG    1       -7.837   3.315   0.326  0.00  0.00    +0.046 A 
ATOM     30  C   LIG    1       -7.773   2.446   1.392  0.00  0.00    +0.008 A 
ATOM     31  C   LIG    1       -6.887   1.359   1.138  0.00  0.00    +0.017 A 
ENDBRANCH  22  27
ENDBRANCH   4  20
TORSDOF 5