REMARK  Name = BDB042576
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.243   1.872   0.200  0.00  0.00    +0.216 C 
ATOM      2  N   LIG    1        1.488   1.330  -0.110  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1        2.589   2.255  -0.379  0.00  0.00    +0.113 C 
ATOM      4  C   LIG    1        3.916   1.721   0.160  0.00  0.00    +0.054 C 
ATOM      5  C   LIG    1        4.130   0.278  -0.222  0.00  0.00    -0.041 C 
ATOM      6  C   LIG    1        3.082  -0.492  -0.569  0.00  0.00    -0.004 C 
ATOM      7  C   LIG    1        1.652  -0.036  -0.601  0.00  0.00    +0.135 C 
ATOM      8  O   LIG    1        0.076   3.080   0.374  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1        5.506  -0.259  -0.184  0.00  0.00    -0.019 A 
ATOM     10  C   LIG    1        5.994  -1.067  -1.220  0.00  0.00    +0.047 A 
ATOM     11  C   LIG    1        7.300  -1.556  -1.180  0.00  0.00    +0.141 A 
ATOM     12  F   LIG    1        7.726  -2.325  -2.192  0.00  0.00    -0.204 F 
ATOM     13  C   LIG    1        8.148  -1.251  -0.120  0.00  0.00    +0.087 A 
ATOM     14  C   LIG    1        7.677  -0.441   0.916  0.00  0.00    +0.022 A 
ATOM     15  C   LIG    1        6.367   0.053   0.880  0.00  0.00    +0.009 A 
BRANCH  13  16
ATOM     16  C   LIG    1        9.484  -1.759  -0.094  0.00  0.00    +0.102 C 
ATOM     17  N   LIG    1       10.574  -2.155  -0.042  0.00  0.00    -0.191 NA
ENDBRANCH  13  16
ENDBRANCH   5   9
BRANCH   1  18
ATOM     18  C   LIG    1       -0.914   0.895   0.333  0.00  0.00    +0.102 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.221   1.609   0.685  0.00  0.00    +0.062 C 
BRANCH  19  27
ATOM     20  C   LIG    1       -6.553   0.446  -2.189  0.00  0.00    +0.044 C 
ATOM     21  C   LIG    1       -6.507  -0.440  -0.971  0.00  0.00    -0.042 A 
ATOM     22  C   LIG    1       -5.467  -0.358  -0.017  0.00  0.00    -0.005 A 
ATOM     23  C   LIG    1       -5.489  -1.217   1.102  0.00  0.00    +0.082 A 
ATOM     24  C   LIG    1       -4.398  -1.127   2.104  0.00  0.00    +0.259 A 
ATOM     25  N   LIG    1       -3.418  -0.190   1.859  0.00  0.00    -0.326 N 
ATOM     26  H   LIG    1       -2.700  -0.136   2.572  0.00  0.00    +0.169 HD
ATOM     27  C   LIG    1       -3.379   0.646   0.770  0.00  0.00    +0.020 A 
ATOM     28  O   LIG    1       -4.341  -1.833   3.103  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -6.524  -2.136   1.264  0.00  0.00    +0.136 A 
ATOM     30  F   LIG    1       -6.572  -2.967   2.314  0.00  0.00    -0.205 F 
ATOM     31  C   LIG    1       -7.546  -2.218   0.326  0.00  0.00    +0.039 A 
ATOM     32  C   LIG    1       -4.354   0.596  -0.150  0.00  0.00    +0.030 A 
ATOM     33  C   LIG    1       -7.539  -1.376  -0.784  0.00  0.00    +0.007 A 
ENDBRANCH  19  27
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 5