REMARK  Name = BDB008580
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.320   1.907   1.076  0.00  0.00    -0.263 N 
ATOM      2  C   LIG    1       -1.626   0.846   1.602  0.00  0.00    +0.070 A 
ATOM      3  C   LIG    1       -2.594  -0.071   2.007  0.00  0.00    +0.034 A 
ATOM      4  C   LIG    1       -2.186  -1.305   2.569  0.00  0.00    +0.066 A 
ATOM      5  C   LIG    1       -0.793  -1.559   2.658  0.00  0.00    +0.018 A 
ATOM      6  C   LIG    1        0.172  -0.634   2.240  0.00  0.00    -0.025 A 
ATOM      7  C   LIG    1       -3.834   0.562   1.692  0.00  0.00    +0.068 A 
ATOM      8  C   LIG    1       -5.217   0.064   1.905  0.00  0.00    +0.068 C 
ATOM      9  C   LIG    1       -0.252   0.603   1.726  0.00  0.00    +0.033 A 
ATOM     10  N   LIG    1       -3.655   1.757   1.116  0.00  0.00    -0.175 NA
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -3.161  -2.360   3.027  0.00  0.00    +0.418 C 
ATOM     12  F   LIG    1       -4.052  -1.887   3.944  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1       -3.910  -2.862   2.006  0.00  0.00    -0.166 F 
ATOM     14  F   LIG    1       -2.572  -3.438   3.618  0.00  0.00    -0.166 F 
ENDBRANCH   4  11
BRANCH   6  15
ATOM     15  C   LIG    1        1.675  -0.933   2.253  0.00  0.00    +0.104 C 
ATOM     16  C   LIG    1        2.137  -2.110   3.122  0.00  0.00    +0.033 C 
BRANCH  15  17
ATOM     17  N   LIG    1        2.205  -1.019   0.874  0.00  0.00    -0.289 N 
ATOM     18  C   LIG    1        1.696  -1.998   0.015  0.00  0.00    +0.246 C 
ATOM     19  O   LIG    1        1.032  -2.957   0.432  0.00  0.00    -0.273 OA
BRANCH  18  20
ATOM     20  C   LIG    1        1.849  -1.826  -1.517  0.00  0.00    +0.217 C 
ATOM     21  O   LIG    1        3.159  -1.584  -2.027  0.00  0.00    -0.365 OA
ATOM     22  C   LIG    1        3.112  -1.018  -3.338  0.00  0.00    +0.176 C 
ATOM     23  C   LIG    1        2.446   0.368  -3.321  0.00  0.00    +0.109 C 
ATOM     24  N   LIG    1        1.293   0.487  -2.424  0.00  0.00    -0.311 NA
ATOM     25  H   LIG    1        0.552   1.054  -2.852  0.00  0.00    +0.122 HD
ATOM     26  C   LIG    1        0.772  -0.825  -2.027  0.00  0.00    +0.122 C 
ENDBRANCH  18  20
BRANCH  17  27
ATOM     27  C   LIG    1        3.106   0.028   0.448  0.00  0.00    +0.077 C 
ATOM     28  C   LIG    1        4.547  -0.272   0.114  0.00  0.00    +0.024 C 
ATOM     29  C   LIG    1        4.229   0.537   1.327  0.00  0.00    +0.024 C 
ENDBRANCH  17  27
ENDBRANCH  15  17
ENDBRANCH   6  15
BRANCH   1  30
ATOM     30  C   LIG    1       -1.769   3.097   0.456  0.00  0.00    +0.146 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -1.109   2.838  -0.894  0.00  0.00    +0.051 C 
BRANCH  31  32
ATOM     32  C   LIG    1       -2.045   2.206  -1.917  0.00  0.00    +0.161 C 
BRANCH  32  34
ATOM     33  C   LIG    1       -2.130   1.451  -4.147  0.00  0.00    +0.193 C 
ATOM     34  O   LIG    1       -1.309   2.018  -3.132  0.00  0.00    -0.383 OA
ENDBRANCH  32  34
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH   1  30
TORSDOF 9