REMARK  Name = BDB019172
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.205   0.302   1.137  0.00  0.00    +0.252 C 
ATOM      2  C   LIG    1        1.031   1.814   0.957  0.00  0.00    +0.195 C 
ATOM      3  C   LIG    1       -0.034   1.875  -0.122  0.00  0.00    +0.179 C 
ATOM      4  C   LIG    1       -0.942   0.714   0.290  0.00  0.00    +0.185 C 
ATOM      5  O   LIG    1       -0.041  -0.326   0.724  0.00  0.00    -0.345 OA
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -1.863   0.252  -0.865  0.00  0.00    +0.180 C 
ATOM      7  C   LIG    1       -2.850  -0.843  -0.468  0.00  0.00    -0.010 A 
ATOM      8  C   LIG    1       -2.389  -2.125  -0.113  0.00  0.00    +0.009 A 
ATOM      9  C   LIG    1       -3.284  -3.136   0.245  0.00  0.00    +0.041 A 
ATOM     10  C   LIG    1       -4.648  -2.877   0.241  0.00  0.00    +0.159 A 
ATOM     11  C   LIG    1       -5.123  -1.623  -0.117  0.00  0.00    +0.162 A 
ATOM     12  F   LIG    1       -6.444  -1.392  -0.134  0.00  0.00    -0.202 F 
ATOM     13  F   LIG    1       -5.504  -3.852   0.578  0.00  0.00    -0.202 F 
ATOM     14  C   LIG    1       -4.237  -0.597  -0.466  0.00  0.00    -0.001 A 
ATOM     15  C   LIG    1       -4.769   0.737  -0.905  0.00  0.00    +0.066 C 
ATOM     16  C   LIG    1       -3.694   1.802  -0.764  0.00  0.00    +0.165 C 
ATOM     17  O   LIG    1       -2.512   1.398  -1.463  0.00  0.00    -0.369 OA
ENDBRANCH   4   6
BRANCH   1  22
ATOM     18  C   LIG    1        5.777  -0.604  -0.202  0.00  0.00    +0.129 A 
ATOM     19  C   LIG    1        4.384  -0.690  -0.337  0.00  0.00    +0.058 A 
ATOM     20  C   LIG    1        3.471  -1.280  -1.252  0.00  0.00    +0.033 A 
ATOM     21  C   LIG    1        2.194  -0.992  -0.816  0.00  0.00    +0.091 A 
ATOM     22  N   LIG    1        2.296  -0.243   0.334  0.00  0.00    -0.303 N 
ATOM     23  C   LIG    1        3.624  -0.053   0.634  0.00  0.00    +0.148 A 
ATOM     24  N   LIG    1        4.092   0.642   1.683  0.00  0.00    -0.218 NA
ATOM     25  C   LIG    1        5.436   0.655   1.708  0.00  0.00    +0.225 A 
ATOM     26  N   LIG    1        6.290   0.077   0.841  0.00  0.00    -0.220 NA
BRANCH  18  27
ATOM     27  N   LIG    1        6.673  -1.198  -1.080  0.00  0.00    -0.343 N 
ATOM     28  H   LIG    1        7.593  -1.255  -0.660  0.00  0.00    +0.144 HD
ATOM     29  H   LIG    1        6.332  -2.037  -1.528  0.00  0.00    +0.144 HD
ENDBRANCH  18  27
ENDBRANCH   1  22
BRANCH   2  30
ATOM     30  O   LIG    1        0.516   2.424   2.154  0.00  0.00    -0.385 OA
ATOM     31  H   LIG    1        0.092   3.253   1.851  0.00  0.00    +0.210 HD
ENDBRANCH   2  30
BRANCH   3  32
ATOM     32  O   LIG    1       -0.681   3.142  -0.130  0.00  0.00    -0.386 OA
ATOM     33  H   LIG    1       -1.334   3.104  -0.858  0.00  0.00    +0.210 HD
ENDBRANCH   3  32
TORSDOF 5