REMARK  Name = BDB039036
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.581   2.846   4.476  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1       -3.292   2.752   3.126  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1       -2.620   1.574   2.583  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1       -2.179   1.704   1.147  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1       -2.439   2.868   0.388  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1       -2.001   2.969  -0.939  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1       -1.319   1.921  -1.565  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1       -1.079   0.764  -0.814  0.00  0.00    +0.069 A 
ATOM      9  N   LIG    1       -0.448  -0.437  -1.082  0.00  0.00    -0.324 N 
ATOM     10  C   LIG    1       -0.523  -1.210   0.057  0.00  0.00    +0.117 A 
ATOM     11  N   LIG    1       -1.147  -0.573   1.023  0.00  0.00    -0.231 NA
ATOM     12  C   LIG    1       -3.145   4.035   1.033  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1       -1.496   0.648   0.509  0.00  0.00    +0.094 A 
ATOM     14  C   LIG    1       -4.032   3.583   2.189  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1       -4.303   3.708   4.965  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  C   LIG    1       -0.008  -2.600   0.264  0.00  0.00    +0.032 C 
ATOM     17  C   LIG    1       -0.452  -3.909  -0.423  0.00  0.00    +0.032 C 
ATOM     18  C   LIG    1        0.595  -4.388   0.643  0.00  0.00    +0.070 C 
ATOM     19  C   LIG    1       -0.122  -3.392   1.601  0.00  0.00    +0.032 C 
ATOM     20  C   LIG    1        1.434  -3.144   0.190  0.00  0.00    +0.032 C 
BRANCH  18  21
ATOM     21  C   LIG    1        1.083  -5.780   0.873  0.00  0.00    +0.311 C 
ATOM     22  O   LIG    1        1.570  -6.497   0.003  0.00  0.00    -0.250 OA
BRANCH  21  23
ATOM     23  O   LIG    1        0.952  -6.231   2.148  0.00  0.00    -0.480 OA
ATOM     24  H   LIG    1        0.558  -5.577   2.756  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  18  21
ENDBRANCH  10  16
BRANCH   1  26
ATOM     25  C   LIG    1       -3.241   1.939   6.608  0.00  0.00    +0.282 C 
ATOM     26  O   LIG    1       -2.974   1.872   5.208  0.00  0.00    -0.454 OA
ENDBRANCH   1  26
BRANCH   9  27
ATOM     27  C   LIG    1        0.186  -0.833  -2.339  0.00  0.00    +0.090 C 
ATOM     28  C   LIG    1       -0.835  -0.924  -3.478  0.00  0.00    +0.031 C 
BRANCH  27  29
ATOM     29  C   LIG    1        1.393   0.048  -2.728  0.00  0.00    +0.060 C 
BRANCH  29  30
ATOM     30  C   LIG    1        2.591  -0.161  -1.831  0.00  0.00    -0.045 A 
ATOM     31  C   LIG    1        3.574  -1.102  -2.170  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1        4.667  -1.317  -1.329  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        4.788  -0.595  -0.143  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        3.819   0.344   0.202  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1        2.726   0.562  -0.638  0.00  0.00    +0.004 A 
ENDBRANCH  29  30
ENDBRANCH  27  29
ENDBRANCH   9  27
TORSDOF 7