REMARK  Name = BDB021965
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.528  -0.221   0.096  0.00  0.00    -0.266 N 
ATOM      2  H   LIG    1       -2.591   0.471  -0.643  0.00  0.00    +0.156 HD
ATOM      3  C   LIG    1       -1.268  -0.642   0.451  0.00  0.00    +0.307 C 
ATOM      4  N   LIG    1       -0.253   0.287   0.203  0.00  0.00    -0.275 N 
ATOM      5  O   LIG    1       -1.024  -1.746   0.934  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1   7
ATOM      6  C   LIG    1       -4.891  -0.430  -0.347  0.00  0.00    +0.142 A 
ATOM      7  C   LIG    1       -3.759  -0.857   0.379  0.00  0.00    +0.077 A 
ATOM      8  C   LIG    1       -3.901  -1.849   1.352  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1       -5.151  -2.417   1.604  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -6.269  -1.987   0.895  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1       -6.142  -0.991  -0.075  0.00  0.00    +0.047 A 
BRANCH   6  12
ATOM     12  O   LIG    1       -4.665   0.559  -1.275  0.00  0.00    -0.490 OA
BRANCH  12  14
ATOM     13  C   LIG    1       -6.537   1.853  -2.082  0.00  0.00    +0.048 C 
ATOM     14  C   LIG    1       -5.596   0.692  -2.349  0.00  0.00    +0.226 C 
ENDBRANCH  12  14
ENDBRANCH   6  12
ENDBRANCH   1   7
BRANCH   4  15
ATOM     15  C   LIG    1        1.160  -0.098   0.401  0.00  0.00    +0.080 C 
ATOM     16  C   LIG    1        1.596  -1.287  -0.476  0.00  0.00    +0.038 C 
ATOM     17  C   LIG    1        2.626  -2.178   0.222  0.00  0.00    +0.086 C 
ATOM     18  N   LIG    1        3.610  -1.342   0.912  0.00  0.00    -0.298 NA
ATOM     19  C   LIG    1        3.006  -0.620   2.047  0.00  0.00    +0.086 C 
ATOM     20  C   LIG    1        1.512  -0.318   1.875  0.00  0.00    +0.038 C 
BRANCH  18  21
ATOM     21  C   LIG    1        4.779  -2.133   1.331  0.00  0.00    +0.119 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.928  -1.284   1.833  0.00  0.00    -0.033 A 
ATOM     23  C   LIG    1        6.413  -1.437   3.140  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1        7.479  -0.659   3.595  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        8.072   0.278   2.750  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        7.599   0.439   1.449  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1        6.534  -0.338   0.992  0.00  0.00    +0.005 A 
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH   4  15
BRANCH   4  28
ATOM     28  C   LIG    1       -0.522   1.710  -0.010  0.00  0.00    +0.183 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -0.616   2.001  -1.464  0.00  0.00    +0.122 A 
ATOM     30  O   LIG    1       -1.783   2.562  -1.894  0.00  0.00    -0.463 OA
ATOM     31  C   LIG    1       -1.662   2.767  -3.234  0.00  0.00    +0.102 A 
ATOM     32  C   LIG    1       -2.812   3.396  -3.910  0.00  0.00    +0.086 C 
ATOM     33  C   LIG    1       -0.430   2.332  -3.671  0.00  0.00    +0.045 A 
ATOM     34  C   LIG    1        0.247   1.842  -2.529  0.00  0.00    +0.046 A 
ENDBRANCH  28  29
ENDBRANCH   4  28
TORSDOF 8