REMARK  Name = BDB012629
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.676   0.009   1.193  0.00  0.00    -0.336 N 
ATOM      2  C   LIG    1        0.566   0.161   0.640  0.00  0.00    +0.117 A 
ATOM      3  C   LIG    1        1.426  -0.529   1.476  0.00  0.00    +0.107 A 
ATOM      4  N   LIG    1        0.707  -1.085   2.520  0.00  0.00    -0.234 NA
ATOM      5  C   LIG    1       -0.544  -0.741   2.323  0.00  0.00    +0.200 A 
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1        2.874  -0.672   1.315  0.00  0.00    +0.091 A 
ATOM      7  N   LIG    1        3.507  -1.431   2.243  0.00  0.00    -0.253 NA
ATOM      8  C   LIG    1        4.839  -1.587   2.129  0.00  0.00    +0.112 A 
ATOM      9  C   LIG    1        5.597  -1.020   1.120  0.00  0.00    +0.030 A 
ATOM     10  C   LIG    1        4.949  -0.239   0.164  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1        3.563  -0.066   0.269  0.00  0.00    +0.040 A 
BRANCH  10  12
ATOM     12  C   LIG    1        5.666   0.394  -0.930  0.00  0.00    +0.112 A 
ATOM     13  N   LIG    1        5.058   1.155  -1.898  0.00  0.00    -0.130 NA
ATOM     14  N   LIG    1        5.989   1.582  -2.741  0.00  0.00    -0.068 NA
ATOM     15  N   LIG    1        7.164   1.101  -2.315  0.00  0.00    -0.264 N 
ATOM     16  H   LIG    1        8.001   1.325  -2.840  0.00  0.00    +0.190 HD
ATOM     17  C   LIG    1        7.018   0.351  -1.186  0.00  0.00    +0.135 A 
ENDBRANCH  10  12
ENDBRANCH   3   6
BRANCH   1  18
ATOM     18  C   LIG    1       -1.915   0.554   0.678  0.00  0.00    +0.127 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.612  -0.419  -0.274  0.00  0.00    +0.057 C 
BRANCH  19  21
ATOM     20  C   LIG    1       -5.168  -0.169  -0.171  0.00  0.00    +0.058 A 
ATOM     21  C   LIG    1       -3.928   0.136  -0.779  0.00  0.00    -0.034 A 
ATOM     22  C   LIG    1       -3.901   1.007  -1.883  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1       -5.075   1.564  -2.386  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -6.296   1.260  -1.795  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -6.343   0.400  -0.698  0.00  0.00    +0.012 A 
BRANCH  20  27
ATOM     26  F   LIG    1       -4.413  -0.782   2.019  0.00  0.00    -0.166 F 
ATOM     27  C   LIG    1       -5.277  -1.106   1.015  0.00  0.00    +0.418 C 
ATOM     28  F   LIG    1       -5.002  -2.398   0.686  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1       -6.513  -1.123   1.588  0.00  0.00    -0.166 F 
ENDBRANCH  20  27
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 6