REMARK  Name = BDB048947
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.034   1.095  -2.111  0.00  0.00    +0.129 A 
ATOM      2  C   LIG    1        1.206   0.496  -2.345  0.00  0.00    +0.051 A 
ATOM      3  C   LIG    1        2.380   1.262  -2.320  0.00  0.00    -0.027 A 
ATOM      4  C   LIG    1        2.290   2.636  -2.053  0.00  0.00    +0.005 A 
ATOM      5  C   LIG    1        1.048   3.237  -1.841  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1       -0.116   2.470  -1.878  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -1.138   0.278  -2.198  0.00  0.00    -0.456 OA
BRANCH   7  13
ATOM      8  C   LIG    1       -5.912   0.913  -1.441  0.00  0.00    +0.047 C 
ATOM      9  C   LIG    1       -4.524   0.755  -0.892  0.00  0.00    -0.005 A 
ATOM     10  C   LIG    1       -4.277   0.736   0.490  0.00  0.00    +0.125 A 
ATOM     11  C   LIG    1       -2.973   0.634   0.980  0.00  0.00    +0.049 A 
ATOM     12  C   LIG    1       -1.905   0.480   0.095  0.00  0.00    +0.050 A 
ATOM     13  C   LIG    1       -2.144   0.468  -1.279  0.00  0.00    +0.129 A 
ATOM     14  C   LIG    1       -3.444   0.588  -1.771  0.00  0.00    +0.053 A 
BRANCH  10  15
ATOM     15  O   LIG    1       -5.326   0.914   1.347  0.00  0.00    -0.475 OA
BRANCH  15  16
ATOM     16  C   LIG    1       -5.754  -0.236   2.125  0.00  0.00    +0.200 C 
ATOM     17  C   LIG    1       -5.600  -1.597   1.433  0.00  0.00    +0.067 C 
ATOM     18  C   LIG    1       -5.085  -0.220   3.500  0.00  0.00    +0.067 C 
BRANCH  16  19
ATOM     19  C   LIG    1       -7.262  -0.005   2.359  0.00  0.00    +0.348 C 
ATOM     20  O   LIG    1       -8.014  -0.803   2.901  0.00  0.00    -0.247 OA
BRANCH  19  21
ATOM     21  O   LIG    1       -7.699   1.200   1.911  0.00  0.00    -0.478 OA
ATOM     22  H   LIG    1       -6.945   1.686   1.509  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH  16  19
ENDBRANCH  15  16
ENDBRANCH  10  15
ENDBRANCH   7  13
ENDBRANCH   1   7
BRANCH   3  23
ATOM     23  C   LIG    1        3.720   0.613  -2.533  0.00  0.00    +0.140 C 
BRANCH  23  24
ATOM     24  N   LIG    1        4.293   0.205  -1.273  0.00  0.00    -0.307 N 
ATOM     25  H   LIG    1        3.662  -0.013  -0.513  0.00  0.00    +0.149 HD
ATOM     26  C   LIG    1        5.584  -0.275  -1.219  0.00  0.00    +0.245 C 
ATOM     27  O   LIG    1        6.342  -0.288  -2.180  0.00  0.00    -0.270 OA
BRANCH  26  28
ATOM     28  C   LIG    1        6.001  -0.816   0.105  0.00  0.00    +0.040 A 
ATOM     29  C   LIG    1        6.718  -2.024   0.209  0.00  0.00    -0.038 A 
ATOM     30  C   LIG    1        7.110  -2.832  -0.996  0.00  0.00    +0.044 C 
ATOM     31  C   LIG    1        7.097  -2.474   1.485  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1        6.763  -1.747   2.629  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        6.055  -0.554   2.519  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1        5.676  -0.086   1.261  0.00  0.00    +0.013 A 
ENDBRANCH  26  28
ENDBRANCH  23  24
ENDBRANCH   3  23
TORSDOF 9