REMARK  Name = BDB053994
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        5.282   0.379   1.148  0.00  0.00    +0.240 C 
ATOM      2  N   LIG    1        4.362   0.507   0.118  0.00  0.00    -0.280 N 
ATOM      3  C   LIG    1        4.697   0.649  -1.314  0.00  0.00    +0.189 C 
ATOM      4  C   LIG    1        3.664  -0.077  -2.184  0.00  0.00    +0.069 C 
ATOM      5  C   LIG    1        2.257   0.336  -1.848  0.00  0.00    -0.040 A 
ATOM      6  C   LIG    1        1.954   0.774  -0.553  0.00  0.00    -0.023 A 
ATOM      7  C   LIG    1        0.631   1.136  -0.251  0.00  0.00    +0.051 A 
ATOM      8  C   LIG    1       -0.384   1.054  -1.208  0.00  0.00    +0.121 A 
ATOM      9  C   LIG    1       -0.073   0.603  -2.488  0.00  0.00    +0.046 A 
ATOM     10  C   LIG    1        1.240   0.241  -2.805  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1        3.005   0.870   0.526  0.00  0.00    +0.144 C 
ATOM     12  O   LIG    1        4.951   0.295   2.329  0.00  0.00    -0.271 OA
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1        7.560  -0.418   1.507  0.00  0.00    +0.005 C 
ATOM     14  C   LIG    1        6.721   0.337   0.783  0.00  0.00    +0.067 C 
BRANCH  13  17
ATOM     15  C   LIG    1       11.284  -1.341   1.720  0.00  0.00    +0.035 C 
ATOM     16  C   LIG    1        9.813  -1.252   1.966  0.00  0.00    -0.030 C 
ATOM     17  C   LIG    1        8.980  -0.489   1.244  0.00  0.00    -0.004 C 
ENDBRANCH  13  17
ENDBRANCH   1  14
BRANCH   3  18
ATOM     18  C   LIG    1        4.859   2.127  -1.695  0.00  0.00    +0.326 C 
ATOM     19  O   LIG    1        5.031   3.064  -0.929  0.00  0.00    -0.249 OA
BRANCH  18  20
ATOM     20  O   LIG    1        4.906   2.343  -3.025  0.00  0.00    -0.479 OA
ATOM     21  H   LIG    1        5.023   3.315  -3.101  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH   3  18
BRANCH   8  22
ATOM     22  O   LIG    1       -1.616   1.430  -0.754  0.00  0.00    -0.492 OA
BRANCH  22  23
ATOM     23  C   LIG    1       -2.735   1.381  -1.644  0.00  0.00    +0.235 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.346  -0.019  -1.718  0.00  0.00    +0.100 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.081  -0.384  -0.479  0.00  0.00    +0.086 A 
ATOM     26  C   LIG    1       -3.612  -0.902   0.705  0.00  0.00    +0.126 A 
ATOM     27  C   LIG    1       -2.288  -1.281   1.226  0.00  0.00    +0.088 C 
ATOM     28  O   LIG    1       -4.678  -1.062   1.539  0.00  0.00    -0.441 OA
ATOM     29  C   LIG    1       -5.782  -0.630   0.824  0.00  0.00    +0.220 A 
ATOM     30  N   LIG    1       -5.444  -0.221  -0.394  0.00  0.00    -0.214 NA
BRANCH  29  31
ATOM     31  C   LIG    1       -7.087  -0.655   1.394  0.00  0.00    +0.063 C 
ATOM     32  C   LIG    1       -8.165  -0.242   0.706  0.00  0.00    -0.019 C 
BRANCH  32  33
ATOM     33  C   LIG    1       -9.599  -0.208   1.185  0.00  0.00    +0.006 C 
ATOM     34  C   LIG    1       -9.807  -0.560   2.661  0.00  0.00    +0.011 C 
ATOM     35  C   LIG    1      -10.455  -1.123   0.307  0.00  0.00    +0.011 C 
ENDBRANCH  32  33
ENDBRANCH  29  31
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   8  22
TORSDOF 10