REMARK  Name = BDB039169
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        5.183   1.833   2.131  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1        4.406   1.876   0.987  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1        3.457   0.787   0.784  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1        2.443   1.035  -0.304  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        2.480   2.196  -1.111  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        1.518   2.406  -2.109  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1        0.508   1.473  -2.359  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        0.488   0.321  -1.565  0.00  0.00    +0.069 A 
ATOM      9  N   LIG    1       -0.344  -0.780  -1.511  0.00  0.00    -0.327 N 
ATOM     10  C   LIG    1        0.146  -1.640  -0.548  0.00  0.00    +0.114 A 
ATOM     11  N   LIG    1        1.199  -1.111   0.045  0.00  0.00    -0.232 NA
ATOM     12  C   LIG    1        3.535   3.245  -0.860  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        1.428   0.092  -0.566  0.00  0.00    +0.094 A 
ATOM     14  C   LIG    1        4.772   2.655  -0.188  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1        5.018   1.032   3.044  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  C   LIG    1       -0.424  -2.995  -0.213  0.00  0.00    +0.055 C 
ATOM     17  C   LIG    1        0.627  -4.102  -0.445  0.00  0.00    +0.011 C 
ATOM     18  C   LIG    1        1.358  -4.487   0.838  0.00  0.00    +0.001 C 
ATOM     19  C   LIG    1        0.397  -5.003   1.910  0.00  0.00    +0.000 C 
ATOM     20  C   LIG    1       -1.005  -4.401   1.816  0.00  0.00    +0.001 C 
ATOM     21  C   LIG    1       -0.977  -2.997   1.226  0.00  0.00    +0.011 C 
ENDBRANCH  10  16
BRANCH   1  23
ATOM     22  C   LIG    1        6.976   2.774   3.309  0.00  0.00    +0.282 C 
ATOM     23  O   LIG    1        6.158   2.785   2.139  0.00  0.00    -0.454 OA
ENDBRANCH   1  23
BRANCH   9  24
ATOM     24  C   LIG    1       -1.521  -0.979  -2.337  0.00  0.00    +0.124 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -2.855  -0.793  -1.598  0.00  0.00    +0.026 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -3.043   0.562  -0.872  0.00  0.00    +0.004 C 
ATOM     27  C   LIG    1       -4.285   0.497   0.056  0.00  0.00    +0.101 C 
ATOM     28  C   LIG    1       -4.815   1.893   0.391  0.00  0.00    +0.015 C 
ATOM     29  C   LIG    1       -5.298   2.620  -0.864  0.00  0.00    +0.001 C 
ATOM     30  C   LIG    1       -4.572   2.180  -2.135  0.00  0.00    +0.000 C 
ATOM     31  C   LIG    1       -3.135   1.751  -1.855  0.00  0.00    +0.004 C 
BRANCH  27  32
ATOM     32  C   LIG    1       -4.025  -0.302   1.321  0.00  0.00    +0.308 C 
ATOM     33  O   LIG    1       -4.604  -1.350   1.573  0.00  0.00    -0.251 OA
BRANCH  32  34
ATOM     34  O   LIG    1       -3.098   0.219   2.149  0.00  0.00    -0.480 OA
ATOM     35  H   LIG    1       -2.668   1.037   1.839  0.00  0.00    +0.295 HD
ENDBRANCH  32  34
ENDBRANCH  27  32
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   9  24
TORSDOF 7