REMARK  Name = BDB012495
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -6.091  -1.340  -0.958  0.00  0.00    +0.130 C 
ATOM      2  N   LIG    1       -5.213  -0.250  -0.614  0.00  0.00    -0.300 N 
ATOM      3  H   LIG    1       -5.567   0.440   0.034  0.00  0.00    +0.150 HD
ATOM      4  C   LIG    1       -3.856  -0.377  -0.802  0.00  0.00    +0.319 C 
ATOM      5  N   LIG    1       -3.119   0.731  -0.327  0.00  0.00    -0.272 N 
ATOM      6  C   LIG    1       -1.762   0.789  -0.181  0.00  0.00    +0.065 A 
ATOM      7  C   LIG    1       -0.651  -0.176  -0.333  0.00  0.00    +0.160 C 
ATOM      8  N   LIG    1        0.515   0.765  -0.149  0.00  0.00    -0.253 N 
ATOM      9  C   LIG    1        0.081   2.076   0.218  0.00  0.00    +0.254 C 
ATOM     10  O   LIG    1        0.731   3.069   0.500  0.00  0.00    -0.270 OA
ATOM     11  C   LIG    1       -1.356   2.038   0.167  0.00  0.00    +0.063 A 
ATOM     12  C   LIG    1       -2.491   2.838   0.339  0.00  0.00    -0.020 A 
ATOM     13  C   LIG    1       -2.525   4.270   0.726  0.00  0.00    +0.046 C 
ATOM     14  C   LIG    1       -3.570   2.007   0.042  0.00  0.00    +0.100 A 
ATOM     15  O   LIG    1       -3.269  -1.317  -1.315  0.00  0.00    -0.249 OA
ENDROOT
BRANCH   8  16
ATOM     16  C   LIG    1        1.847   0.388  -0.335  0.00  0.00    +0.055 A 
ATOM     17  C   LIG    1        2.892   1.198  -0.063  0.00  0.00    +0.118 A 
ATOM     18  N   LIG    1        4.195   0.757  -0.262  0.00  0.00    -0.285 N 
ATOM     19  C   LIG    1        4.515  -0.499  -0.740  0.00  0.00    +0.164 A 
ATOM     20  N   LIG    1        5.823  -0.622  -0.815  0.00  0.00    -0.129 NA
ATOM     21  N   LIG    1        6.383   0.559  -0.387  0.00  0.00    -0.134 NA
ATOM     22  C   LIG    1        3.446  -1.393  -1.056  0.00  0.00    -0.004 A 
ATOM     23  C   LIG    1        3.692  -2.779  -1.595  0.00  0.00    +0.047 C 
ATOM     24  C   LIG    1        5.407   1.382  -0.057  0.00  0.00    +0.135 A 
ATOM     25  C   LIG    1        5.555   2.762   0.454  0.00  0.00    +0.088 C 
ATOM     26  C   LIG    1        2.179  -0.948  -0.860  0.00  0.00    +0.032 A 
ENDBRANCH   8  16
BRANCH   7  27
ATOM     27  C   LIG    1       -0.689  -1.272   0.729  0.00  0.00    -0.021 A 
ATOM     28  C   LIG    1       -0.442  -1.004   2.088  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1       -0.487  -2.026   3.039  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1       -0.786  -3.327   2.645  0.00  0.00    +0.041 A 
ATOM     31 CL   LIG    1       -0.847  -4.585   3.817  0.00  0.00    -0.084 Cl
ATOM     32  C   LIG    1       -1.041  -3.615   1.307  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1       -0.994  -2.593   0.356  0.00  0.00    +0.007 A 
ENDBRANCH   7  27
TORSDOF 2