REMARK  Name = BDB010045
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.768  -1.719  -1.617  0.00  0.00    +0.144 A 
ATOM      2  N   LIG    1        0.710  -1.186  -0.895  0.00  0.00    -0.315 N 
ATOM      3  C   LIG    1       -0.117  -0.521  -1.777  0.00  0.00    +0.129 A 
ATOM      4  C   LIG    1        0.465  -0.741  -3.013  0.00  0.00    +0.184 A 
ATOM      5  N   LIG    1       -0.042  -0.305  -4.174  0.00  0.00    -0.200 NA
ATOM      6  C   LIG    1       -1.193   0.360  -4.014  0.00  0.00    +0.242 A 
ATOM      7  N   LIG    1       -1.829   0.627  -2.849  0.00  0.00    -0.205 NA
ATOM      8  C   LIG    1       -1.297   0.210  -1.685  0.00  0.00    +0.149 A 
ATOM      9  N   LIG    1        1.613  -1.465  -2.903  0.00  0.00    -0.208 NA
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1        5.575  -2.319   1.609  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1        4.706  -2.842   0.504  0.00  0.00    -0.050 A 
ATOM     12  C   LIG    1        3.670  -2.053  -0.017  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1        2.868  -2.518  -1.068  0.00  0.00    +0.018 A 
ATOM     14  C   LIG    1        3.147  -3.770  -1.629  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1        4.186  -4.556  -1.130  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1        4.961  -4.094  -0.066  0.00  0.00    +0.003 A 
ENDBRANCH   1  13
BRANCH   6  17
ATOM     17  C   LIG    1       -1.835   0.870  -5.278  0.00  0.00    +0.375 C 
ATOM     18  O   LIG    1       -1.431   0.724  -6.420  0.00  0.00    -0.242 OA
BRANCH  17  19
ATOM     19  O   LIG    1       -2.980   1.561  -5.060  0.00  0.00    -0.475 OA
ATOM     20  H   LIG    1       -3.270   1.816  -5.959  0.00  0.00    +0.296 HD
ENDBRANCH  17  19
ENDBRANCH   6  17
BRANCH   8  21
ATOM     21  N   LIG    1       -1.918   0.504  -0.478  0.00  0.00    -0.324 N 
ATOM     22  H   LIG    1       -1.261   0.655   0.278  0.00  0.00    +0.148 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -3.012   1.484  -0.478  0.00  0.00    +0.072 C 
ATOM     24  C   LIG    1       -2.443   2.902  -0.561  0.00  0.00    +0.028 C 
BRANCH  23  25
ATOM     25  C   LIG    1       -3.856   1.252   0.793  0.00  0.00    +0.009 C 
ATOM     26  C   LIG    1       -5.035   2.210   1.101  0.00  0.00    +0.005 C 
ATOM     27  C   LIG    1       -4.180   2.858   2.203  0.00  0.00    +0.001 C 
ATOM     28  C   LIG    1       -3.283   1.609   2.191  0.00  0.00    +0.005 C 
ENDBRANCH  23  25
ENDBRANCH  21  23
ENDBRANCH   8  21
BRANCH   2  29
ATOM     29  C   LIG    1        0.419  -1.450   0.508  0.00  0.00    +0.159 C 
BRANCH  29  30
ATOM     30  C   LIG    1        0.722  -0.302   1.451  0.00  0.00    -0.028 A 
ATOM     31  C   LIG    1        0.268  -0.410   2.778  0.00  0.00    +0.006 A 
ATOM     32  C   LIG    1        0.496   0.612   3.702  0.00  0.00    +0.015 A 
ATOM     33  C   LIG    1        1.185   1.755   3.309  0.00  0.00    +0.018 A 
ATOM     34 BR   LIG    1        1.486   3.144   4.553  0.00  0.00    -0.050 Br
ATOM     35  C   LIG    1        1.652   1.881   2.004  0.00  0.00    +0.015 A 
ATOM     36  C   LIG    1        1.425   0.856   1.081  0.00  0.00    +0.006 A 
ENDBRANCH  29  30
ENDBRANCH   2  29
TORSDOF 8