REMARK  Name = BDB012212
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.631  -3.264  -1.417  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1        0.546  -2.043  -1.281  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1       -0.629  -1.422  -0.843  0.00  0.00    -0.301 N 
ATOM      4  C   LIG    1       -1.716  -2.306  -0.422  0.00  0.00    +0.110 C 
ATOM      5  C   LIG    1       -3.087  -1.656  -0.553  0.00  0.00    +0.044 C 
ATOM      6  C   LIG    1       -3.111  -0.302   0.159  0.00  0.00    +0.095 C 
ATOM      7  C   LIG    1       -2.015   0.599  -0.416  0.00  0.00    +0.044 C 
ATOM      8  C   LIG    1       -0.648  -0.064  -0.296  0.00  0.00    +0.110 C 
ENDROOT
BRANCH   6   9
ATOM      9  N   LIG    1       -4.423   0.321   0.090  0.00  0.00    -0.289 N 
ATOM     10  C   LIG    1       -5.293   0.525   1.177  0.00  0.00    +0.073 A 
ATOM     11  C   LIG    1       -6.460   1.101   0.680  0.00  0.00    +0.103 A 
ATOM     12  C   LIG    1       -7.516   1.426   1.498  0.00  0.00    +0.149 A 
ATOM     13  C   LIG    1       -7.398   1.163   2.861  0.00  0.00    +0.040 A 
ATOM     14  C   LIG    1       -6.221   0.579   3.370  0.00  0.00    +0.005 A 
ATOM     15  F   LIG    1       -8.632   1.978   1.006  0.00  0.00    -0.203 F 
ATOM     16  N   LIG    1       -6.326   1.249  -0.696  0.00  0.00    -0.304 N 
ATOM     17  H   LIG    1       -7.013   1.625  -1.330  0.00  0.00    +0.171 HD
ATOM     18  C   LIG    1       -5.151   0.252   2.524  0.00  0.00    +0.028 A 
ATOM     19  C   LIG    1       -5.073   0.760  -1.089  0.00  0.00    +0.328 A 
ATOM     20  O   LIG    1       -4.656   0.731  -2.234  0.00  0.00    -0.247 OA
ENDBRANCH   6   9
BRANCH   2  21
ATOM     21  C   LIG    1        1.720  -1.130  -1.607  0.00  0.00    +0.096 C 
BRANCH  21  22
ATOM     22  C   LIG    1        2.933  -1.902  -2.134  0.00  0.00    +0.017 C 
BRANCH  22  23
ATOM     23  C   LIG    1        4.058  -0.991  -2.628  0.00  0.00    +0.075 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.643  -0.164  -1.508  0.00  0.00    +0.110 A 
ATOM     25  N   LIG    1        4.212   1.134  -1.434  0.00  0.00    -0.310 N 
ATOM     26  H   LIG    1        3.566   1.510  -2.112  0.00  0.00    +0.170 HD
ATOM     27  C   LIG    1        4.614   2.005  -0.453  0.00  0.00    +0.259 A 
ATOM     28  O   LIG    1        4.190   3.152  -0.392  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1        5.575   1.464   0.522  0.00  0.00    +0.065 A 
ATOM     30  C   LIG    1        5.965   0.131   0.367  0.00  0.00    +0.078 A 
ATOM     31  C   LIG    1        6.874  -0.407   1.279  0.00  0.00    +0.028 A 
ATOM     32  C   LIG    1        7.382   0.373   2.323  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1        6.982   1.703   2.464  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1        6.074   2.255   1.561  0.00  0.00    +0.015 A 
ATOM     35  N   LIG    1        5.474  -0.685  -0.666  0.00  0.00    -0.234 NA
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   2  21
TORSDOF 5