REMARK  Name = BDB022012
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.506  -1.021   0.385  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1       -1.071  -0.904   1.704  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1       -0.924  -2.103   2.521  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1        0.532  -2.354   2.910  0.00  0.00    +0.032 C 
ATOM      5  C   LIG    1        1.320  -1.054   3.151  0.00  0.00    +0.078 C 
ATOM      6  C   LIG    1        0.395   0.140   3.419  0.00  0.00    +0.032 C 
ATOM      7  C   LIG    1       -0.625   0.357   2.301  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1       -1.438  -2.080  -0.234  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1       -3.016   2.401  -1.714  0.00  0.00    +0.120 A 
ATOM     10  C   LIG    1       -2.081   1.558  -2.315  0.00  0.00    +0.046 A 
ATOM     11  C   LIG    1       -1.595   0.442  -1.624  0.00  0.00    +0.016 A 
ATOM     12  C   LIG    1       -2.021   0.180  -0.319  0.00  0.00    +0.037 A 
ATOM     13  C   LIG    1       -2.977   1.007   0.276  0.00  0.00    +0.016 A 
ATOM     14  C   LIG    1       -3.462   2.117  -0.419  0.00  0.00    +0.046 A 
BRANCH   9  16
ATOM     15  C   LIG    1       -3.215   3.807  -3.621  0.00  0.00    +0.277 C 
ATOM     16  O   LIG    1       -3.575   3.515  -2.275  0.00  0.00    -0.495 OA
ENDBRANCH   9  16
ENDBRANCH   1  12
BRANCH   5  17
ATOM     17  C   LIG    1        2.330  -0.706   2.049  0.00  0.00    +0.220 C 
ATOM     18  N   LIG    1        1.909  -0.966   0.760  0.00  0.00    -0.285 N 
ATOM     19  H   LIG    1        1.003  -1.414   0.656  0.00  0.00    +0.155 HD
ATOM     20  O   LIG    1        3.396  -0.178   2.360  0.00  0.00    -0.275 OA
BRANCH  18  21
ATOM     21  C   LIG    1        2.606  -0.727  -0.442  0.00  0.00    +0.035 A 
ATOM     22  C   LIG    1        2.000  -1.171  -1.624  0.00  0.00    +0.046 A 
ATOM     23  C   LIG    1        2.614  -0.951  -2.860  0.00  0.00    +0.078 A 
ATOM     24 CL   LIG    1        1.831  -1.485  -4.297  0.00  0.00    -0.081 Cl
ATOM     25  C   LIG    1        3.840  -0.297  -2.920  0.00  0.00    +0.142 A 
ATOM     26  F   LIG    1        4.445  -0.074  -4.095  0.00  0.00    -0.204 F 
ATOM     27  C   LIG    1        4.459   0.137  -1.754  0.00  0.00    +0.041 A 
ATOM     28  C   LIG    1        3.842  -0.076  -0.516  0.00  0.00    +0.026 A 
ENDBRANCH  18  21
ENDBRANCH   5  17
TORSDOF 4