REMARK  Name = BDB049630
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.222  -1.217  -1.006  0.00  0.00    -0.278 N 
ATOM      2  C   LIG    1       -2.336  -0.398  -1.252  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -2.259   0.877  -0.735  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1       -1.373   1.165  -0.358  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -3.300  -0.817  -1.889  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1   9
ATOM      6  N   LIG    1        2.524  -0.094   0.699  0.00  0.00    -0.300 NA
ATOM      7  C   LIG    1        1.921  -1.321   1.268  0.00  0.00    +0.086 C 
ATOM      8  C   LIG    1        0.770  -1.914   0.441  0.00  0.00    +0.038 C 
ATOM      9  C   LIG    1        0.001  -0.800  -0.271  0.00  0.00    +0.080 C 
ATOM     10  C   LIG    1        0.957  -0.032  -1.201  0.00  0.00    +0.038 C 
ATOM     11  C   LIG    1        2.425  -0.123  -0.765  0.00  0.00    +0.086 C 
BRANCH   6  12
ATOM     12  C   LIG    1        3.906   0.148   1.212  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        3.950   0.086   2.753  0.00  0.00    +0.024 C 
BRANCH  12  14
ATOM     14  C   LIG    1        4.458   1.520   0.729  0.00  0.00    +0.018 C 
BRANCH  14  16
ATOM     15  C   LIG    1        6.403   3.125   0.594  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1        5.846   1.882   1.274  0.00  0.00    -0.002 C 
ENDBRANCH  14  16
ENDBRANCH  12  14
ENDBRANCH   6  12
ENDBRANCH   1   9
BRANCH   3  17
ATOM     17  C   LIG    1       -3.239   1.894  -0.778  0.00  0.00    +0.035 A 
ATOM     18  C   LIG    1       -4.528   1.728  -1.287  0.00  0.00    +0.024 A 
ATOM     19  C   LIG    1       -5.435   2.795  -1.296  0.00  0.00    +0.014 A 
ATOM     20  C   LIG    1       -5.074   4.048  -0.784  0.00  0.00    +0.055 A 
ATOM     21  C   LIG    1       -3.780   4.215  -0.273  0.00  0.00    +0.014 A 
ATOM     22  C   LIG    1       -2.877   3.147  -0.266  0.00  0.00    +0.024 A 
BRANCH  20  23
ATOM     23  C   LIG    1       -6.042   5.205  -0.821  0.00  0.00    +0.417 C 
ATOM     24  F   LIG    1       -5.880   6.068   0.223  0.00  0.00    -0.166 F 
ATOM     25  F   LIG    1       -5.908   5.954  -1.949  0.00  0.00    -0.166 F 
ATOM     26  F   LIG    1       -7.348   4.818  -0.780  0.00  0.00    -0.166 F 
ENDBRANCH  20  23
ENDBRANCH   3  17
BRANCH   1  27
ATOM     27  C   LIG    1       -1.211  -2.513  -1.702  0.00  0.00    +0.144 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -1.579  -3.692  -0.825  0.00  0.00    -0.030 A 
ATOM     29  C   LIG    1       -0.809  -4.865  -0.863  0.00  0.00    +0.005 A 
ATOM     30  C   LIG    1       -1.147  -5.966  -0.074  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -2.268  -5.914   0.752  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -3.054  -4.764   0.784  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -2.716  -3.663  -0.004  0.00  0.00    +0.005 A 
ENDBRANCH  27  28
ENDBRANCH   1  27
TORSDOF 8