REMARK  Name = BDB046503
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.359  -1.295   0.008  0.00  0.00    +0.262 C 
ATOM      2  C   LIG    1        0.539  -0.070  -0.231  0.00  0.00    +0.261 C 
ATOM      3  O   LIG    1        0.218   1.071   0.102  0.00  0.00    -0.271 OA
ATOM      4  N   LIG    1        1.700  -0.354  -0.954  0.00  0.00    -0.265 N 
ATOM      5  C   LIG    1        2.131  -1.707  -1.079  0.00  0.00    +0.078 A 
ATOM      6  C   LIG    1        1.441  -2.710  -0.380  0.00  0.00    +0.143 A 
ATOM      7  C   LIG    1        1.868  -4.039  -0.413  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1        2.979  -4.394  -1.173  0.00  0.00    +0.004 A 
ATOM      9  C   LIG    1        3.668  -3.416  -1.884  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1        3.251  -2.080  -1.833  0.00  0.00    +0.027 A 
ATOM     11  O   LIG    1        0.361  -2.455   0.423  0.00  0.00    -0.478 OA
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1       -1.430  -1.035   1.071  0.00  0.00    +0.095 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -2.571  -0.158   0.567  0.00  0.00    +0.233 C 
BRANCH  13  14
ATOM     14  O   LIG    1       -3.540  -0.028   1.621  0.00  0.00    -0.492 OA
BRANCH  14  16
ATOM     15  C   LIG    1       -5.734   0.684   0.980  0.00  0.00    +0.005 A 
ATOM     16  C   LIG    1       -4.801  -0.340   1.187  0.00  0.00    +0.124 A 
ATOM     17  C   LIG    1       -5.157  -1.681   1.027  0.00  0.00    +0.046 A 
ATOM     18  C   LIG    1       -6.446  -2.010   0.611  0.00  0.00    +0.004 A 
ATOM     19  C   LIG    1       -7.377  -1.002   0.368  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -7.025   0.338   0.554  0.00  0.00    +0.008 A 
BRANCH  15  21
ATOM     21  C   LIG    1       -5.364   2.134   1.185  0.00  0.00    +0.159 C 
BRANCH  21  23
ATOM     22  O   LIG    1       -4.298   2.220  -1.030  0.00  0.00    -0.251 OA
ATOM     23  C   LIG    1       -4.552   2.716   0.055  0.00  0.00    +0.309 C 
BRANCH  23  24
ATOM     24  O   LIG    1       -4.101   3.956   0.349  0.00  0.00    -0.480 OA
ATOM     25  H   LIG    1       -3.574   4.205  -0.439  0.00  0.00    +0.295 HD
ENDBRANCH  23  24
ENDBRANCH  21  23
ENDBRANCH  15  21
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   1  12
BRANCH   4  26
ATOM     26  C   LIG    1        2.537   0.762  -1.386  0.00  0.00    +0.114 C 
BRANCH  26  27
ATOM     27  C   LIG    1        3.614   1.108  -0.353  0.00  0.00    +0.019 C 
BRANCH  27  28
ATOM     28  C   LIG    1        4.472   2.284  -0.821  0.00  0.00    +0.004 C 
BRANCH  28  29
ATOM     29  C   LIG    1        5.486   2.748   0.225  0.00  0.00    +0.028 C 
BRANCH  29  30
ATOM     30  C   LIG    1        6.550   1.707   0.551  0.00  0.00    +0.156 C 
BRANCH  30  31
ATOM     31  O   LIG    1        7.518   2.271   1.427  0.00  0.00    -0.395 OA
ATOM     32  H   LIG    1        7.056   2.540   2.239  0.00  0.00    +0.209 HD
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH   4  26
TORSDOF 13