REMARK  Name = BDB039952
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.597   0.373   0.588  0.00  0.00    -0.263 N 
ATOM      2  C   LIG    1       -2.140  -0.810   0.077  0.00  0.00    +0.251 C 
ATOM      3  O   LIG    1       -1.613  -1.832  -0.321  0.00  0.00    -0.270 OA
ATOM      4  C   LIG    1       -3.600  -0.653   0.091  0.00  0.00    +0.043 A 
ATOM      5  C   LIG    1       -4.569  -1.548  -0.323  0.00  0.00    +0.018 A 
ATOM      6  C   LIG    1       -5.912  -1.165  -0.207  0.00  0.00    -0.033 A 
ATOM      7  C   LIG    1       -6.229   0.115   0.309  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -5.229   1.014   0.730  0.00  0.00    +0.061 A 
ATOM      9  C   LIG    1       -3.906   0.600   0.608  0.00  0.00    -0.006 A 
ATOM     10  C   LIG    1       -2.643   1.317   0.960  0.00  0.00    +0.150 C 
ENDROOT
BRANCH   1  13
ATOM     11  C   LIG    1        2.185   0.052   0.443  0.00  0.00    -0.035 A 
ATOM     12  C   LIG    1        0.792  -0.203   0.314  0.00  0.00    +0.028 A 
ATOM     13  C   LIG    1       -0.216   0.679   0.742  0.00  0.00    +0.037 A 
ATOM     14  C   LIG    1        0.186   1.883   1.325  0.00  0.00    +0.023 A 
ATOM     15  C   LIG    1        1.538   2.182   1.476  0.00  0.00    +0.002 A 
ATOM     16  C   LIG    1        2.512   1.280   1.046  0.00  0.00    +0.004 A 
BRANCH  11  17
ATOM     17  C   LIG    1        3.280  -1.036  -0.079  0.00  0.00    +0.049 C 
ATOM     18  C   LIG    1        3.046  -2.502   0.391  0.00  0.00    +0.174 C 
ATOM     19  O   LIG    1        3.311  -3.001  -0.947  0.00  0.00    -0.378 OA
ATOM     20  C   LIG    1        3.083  -1.668  -1.486  0.00  0.00    +0.174 C 
BRANCH  17  21
ATOM     21  C   LIG    1        4.753  -0.651   0.182  0.00  0.00    +0.092 C 
BRANCH  21  24
ATOM     22  C   LIG    1        7.695   0.267   0.032  0.00  0.00    +0.151 C 
ATOM     23  N   LIG    1        6.601   0.830  -0.714  0.00  0.00    -0.320 N 
ATOM     24  C   LIG    1        5.284   0.449  -0.676  0.00  0.00    +0.134 A 
ATOM     25  N   LIG    1        4.611   1.211  -1.514  0.00  0.00    -0.135 NA
ATOM     26  N   LIG    1        5.487   2.096  -2.094  0.00  0.00    -0.138 NA
ATOM     27  C   LIG    1        6.679   1.852  -1.606  0.00  0.00    +0.224 A 
ENDBRANCH  21  24
ENDBRANCH  17  21
ENDBRANCH  11  17
ENDBRANCH   1  13
BRANCH   8  28
ATOM     28  C   LIG    1       -5.567   2.373   1.283  0.00  0.00    +0.418 C 
ATOM     29  F   LIG    1       -5.063   2.558   2.534  0.00  0.00    -0.166 F 
ATOM     30  F   LIG    1       -5.051   3.379   0.525  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -6.902   2.614   1.374  0.00  0.00    -0.166 F 
ENDBRANCH   8  28
BRANCH   6  32
ATOM     32  C   LIG    1       -7.008  -2.092  -0.671  0.00  0.00    +0.113 C 
BRANCH  32  33
ATOM     33  N   LIG    1       -7.305  -1.894  -2.082  0.00  0.00    -0.326 NA
ATOM     34  H   LIG    1       -6.463  -2.071  -2.628  0.00  0.00    +0.119 HD
ATOM     35  H   LIG    1       -7.542  -0.917  -2.244  0.00  0.00    +0.119 HD
ENDBRANCH  32  33
ENDBRANCH   6  32
TORSDOF 7