REMARK  Name = BDB046508
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.549  -0.551  -2.830  0.00  0.00    +0.262 C 
ATOM      2  C   LIG    1       -0.047   0.397  -1.729  0.00  0.00    +0.261 C 
ATOM      3  O   LIG    1       -0.741   1.317  -1.286  0.00  0.00    -0.271 OA
ATOM      4  N   LIG    1        1.266   0.165  -1.331  0.00  0.00    -0.265 N 
ATOM      5  C   LIG    1        1.900  -1.059  -1.699  0.00  0.00    +0.078 A 
ATOM      6  C   LIG    1        1.155  -2.049  -2.363  0.00  0.00    +0.143 A 
ATOM      7  C   LIG    1        1.718  -3.289  -2.675  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1        3.048  -3.551  -2.357  0.00  0.00    +0.004 A 
ATOM      9  C   LIG    1        3.806  -2.576  -1.715  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1        3.236  -1.341  -1.383  0.00  0.00    +0.027 A 
ATOM     11  O   LIG    1       -0.168  -1.909  -2.692  0.00  0.00    -0.478 OA
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1       -2.075  -0.480  -2.925  0.00  0.00    +0.095 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -2.760  -1.086  -1.698  0.00  0.00    +0.233 C 
BRANCH  13  14
ATOM     14  O   LIG    1       -4.040  -0.452  -1.565  0.00  0.00    -0.492 OA
BRANCH  14  16
ATOM     15  C   LIG    1       -4.482   0.528   0.583  0.00  0.00    +0.005 A 
ATOM     16  C   LIG    1       -4.502  -0.578  -0.281  0.00  0.00    +0.124 A 
ATOM     17  C   LIG    1       -5.049  -1.801   0.118  0.00  0.00    +0.046 A 
ATOM     18  C   LIG    1       -5.571  -1.945   1.401  0.00  0.00    +0.004 A 
ATOM     19  C   LIG    1       -5.561  -0.861   2.274  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -5.032   0.366   1.866  0.00  0.00    +0.008 A 
BRANCH  15  21
ATOM     21  C   LIG    1       -3.953   1.875   0.142  0.00  0.00    +0.159 C 
BRANCH  21  23
ATOM     22  O   LIG    1       -3.371   3.075   2.164  0.00  0.00    -0.251 OA
ATOM     23  C   LIG    1       -3.006   2.526   1.130  0.00  0.00    +0.309 C 
BRANCH  23  24
ATOM     24  O   LIG    1       -1.698   2.459   0.799  0.00  0.00    -0.480 OA
ATOM     25  H   LIG    1       -1.497   2.006  -0.057  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        1.872   1.091  -0.374  0.00  0.00    +0.114 C 
BRANCH  26  27
ATOM     27  C   LIG    1        1.640   0.649   1.074  0.00  0.00    +0.019 C 
BRANCH  27  28
ATOM     28  C   LIG    1        2.076   1.693   2.107  0.00  0.00    +0.002 C 
BRANCH  28  29
ATOM     29  C   LIG    1        3.562   2.064   2.091  0.00  0.00    +0.003 C 
BRANCH  29  30
ATOM     30  C   LIG    1        4.490   0.879   2.363  0.00  0.00    +0.033 C 
BRANCH  30  31
ATOM     31  C   LIG    1        5.940   1.321   2.479  0.00  0.00    +0.213 C 
ATOM     32  F   LIG    1        6.071   2.155   3.544  0.00  0.00    -0.249 F 
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH   4  26
TORSDOF 13