REMARK  Name = BDB046512
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.354  -0.250   2.165  0.00  0.00    -0.265 N 
ATOM      2  C   LIG    1        2.274   1.157   2.362  0.00  0.00    +0.078 A 
ATOM      3  C   LIG    1        1.021   1.782   2.369  0.00  0.00    +0.143 A 
ATOM      4  C   LIG    1        0.909   3.168   2.511  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1        2.047   3.952   2.674  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        3.299   3.347   2.681  0.00  0.00    +0.002 A 
ATOM      7  O   LIG    1       -0.156   1.124   2.166  0.00  0.00    -0.478 OA
ATOM      8  C   LIG    1       -0.111  -0.262   2.452  0.00  0.00    +0.262 C 
ATOM      9  C   LIG    1        3.413   1.962   2.521  0.00  0.00    +0.027 A 
ATOM     10  C   LIG    1        1.193  -1.017   2.145  0.00  0.00    +0.261 C 
ATOM     11  O   LIG    1        1.203  -2.234   1.947  0.00  0.00    -0.271 OA
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1        3.613  -0.897   1.797  0.00  0.00    +0.114 C 
BRANCH  12  13
ATOM     13  C   LIG    1        3.995  -0.664   0.326  0.00  0.00    +0.020 C 
BRANCH  13  14
ATOM     14  C   LIG    1        2.989  -1.268  -0.662  0.00  0.00    +0.007 C 
BRANCH  14  15
ATOM     15  C   LIG    1        3.382  -0.985  -2.115  0.00  0.00    +0.075 C 
BRANCH  15  17
ATOM     16  C   LIG    1        2.727  -1.310  -4.539  0.00  0.00    +0.085 C 
ATOM     17  C   LIG    1        2.398  -1.617  -3.094  0.00  0.00    +0.246 C 
ATOM     18  F   LIG    1        2.386  -2.963  -2.924  0.00  0.00    -0.206 F 
ATOM     19  F   LIG    1        1.134  -1.184  -2.831  0.00  0.00    -0.206 F 
ENDBRANCH  15  17
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   1  12
BRANCH   8  20
ATOM     20  C   LIG    1       -1.246  -0.949   1.678  0.00  0.00    +0.095 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.563  -0.182   1.684  0.00  0.00    +0.233 C 
BRANCH  21  22
ATOM     22  O   LIG    1       -3.509  -0.960   0.933  0.00  0.00    -0.492 OA
BRANCH  22  23
ATOM     23  C   LIG    1       -4.404  -0.171   0.257  0.00  0.00    +0.124 A 
ATOM     24  C   LIG    1       -4.491  -0.311  -1.136  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1       -5.414   0.482  -1.835  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -6.245   1.374  -1.153  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -6.166   1.482   0.235  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1       -5.249   0.706   0.942  0.00  0.00    +0.046 A 
BRANCH  24  29
ATOM     29  C   LIG    1       -3.599  -1.276  -1.883  0.00  0.00    +0.159 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -2.167  -0.816  -2.021  0.00  0.00    +0.309 C 
ATOM     31  O   LIG    1       -1.690   0.268  -1.730  0.00  0.00    -0.251 OA
BRANCH  30  32
ATOM     32  O   LIG    1       -1.392  -1.781  -2.565  0.00  0.00    -0.480 OA
ATOM     33  H   LIG    1       -0.479  -1.405  -2.580  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  29  30
ENDBRANCH  24  29
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   8  20
TORSDOF 12