REMARK  Name = BDB004595
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.136   0.127   1.281  0.00  0.00    +0.122 A 
ATOM      2  C   LIG    1       -1.966  -0.491   0.850  0.00  0.00    +0.059 A 
ATOM      3  C   LIG    1       -1.526  -0.389  -0.500  0.00  0.00    +0.044 A 
ATOM      4  C   LIG    1       -2.265   0.361  -1.427  0.00  0.00    +0.088 A 
ATOM      5  N   LIG    1       -1.838   0.522  -2.692  0.00  0.00    -0.235 NA
ATOM      6  C   LIG    1       -0.701  -0.080  -3.044  0.00  0.00    +0.223 A 
ATOM      7  N   LIG    1        0.064  -0.835  -2.255  0.00  0.00    -0.220 NA
ATOM      8  C   LIG    1       -3.445   0.956  -0.967  0.00  0.00    +0.066 A 
ATOM      9  C   LIG    1       -0.347  -0.991  -0.987  0.00  0.00    +0.130 A 
ATOM     10  C   LIG    1       -3.882   0.848   0.361  0.00  0.00    +0.060 A 
ENDROOT
BRANCH   8  11
ATOM     11  C   LIG    1       -4.298   1.717  -1.899  0.00  0.00    +0.244 C 
ATOM     12  O   LIG    1       -4.842   1.197  -2.862  0.00  0.00    -0.270 OA
ATOM     13  N   LIG    1       -4.481   3.038  -1.589  0.00  0.00    -0.325 N 
ATOM     14  H   LIG    1       -4.971   3.597  -2.274  0.00  0.00    +0.145 HD
ATOM     15  H   LIG    1       -3.901   3.514  -0.912  0.00  0.00    +0.145 HD
ENDBRANCH   8  11
BRANCH   1  17
ATOM     16  C   LIG    1       -2.900  -0.595   3.535  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1       -3.648   0.101   2.545  0.00  0.00    -0.495 OA
ENDBRANCH   1  17
BRANCH   9  18
ATOM     18  N   LIG    1        0.415  -1.803  -0.115  0.00  0.00    -0.324 N 
ATOM     19  H   LIG    1       -0.175  -2.583   0.163  0.00  0.00    +0.148 HD
BRANCH  18  20
ATOM     20  C   LIG    1        1.696  -2.280  -0.632  0.00  0.00    +0.138 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.772  -1.228  -0.474  0.00  0.00    -0.030 A 
ATOM     22  C   LIG    1        3.140  -0.769   0.800  0.00  0.00    +0.017 A 
ATOM     23  C   LIG    1        4.142   0.202   0.961  0.00  0.00    +0.055 A 
ATOM     24  C   LIG    1        4.769   0.723  -0.180  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1        4.409   0.276  -1.452  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        3.416  -0.693  -1.597  0.00  0.00    +0.005 A 
BRANCH  23  27
ATOM     27  C   LIG    1        4.503   0.707   2.335  0.00  0.00    +0.417 C 
ATOM     28  F   LIG    1        3.728   1.757   2.725  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1        4.363  -0.240   3.306  0.00  0.00    -0.166 F 
ATOM     30  F   LIG    1        5.792   1.141   2.426  0.00  0.00    -0.166 F 
ENDBRANCH  23  27
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH   9  18
TORSDOF 6