REMARK  Name = BDB013989
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.639  -0.571  -0.490  0.00  0.00    +0.160 C 
ATOM      2  C   LIG    1        0.598   0.549  -0.274  0.00  0.00    +0.240 C 
ATOM      3  O   LIG    1        0.952   1.615   0.248  0.00  0.00    -0.273 OA
ATOM      4  N   LIG    1       -0.708   0.334  -0.726  0.00  0.00    -0.265 N 
ATOM      5  C   LIG    1       -1.134  -0.908  -1.297  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1       -0.786  -2.136  -0.697  0.00  0.00    -0.026 A 
ATOM      7  C   LIG    1       -1.194  -3.342  -1.288  0.00  0.00    +0.005 A 
ATOM      8  C   LIG    1       -1.955  -3.338  -2.455  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -2.318  -2.131  -3.039  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -0.030  -2.175   0.604  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -1.913  -0.925  -2.463  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1        1.425  -1.766   0.438  0.00  0.00    +0.036 C 
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1        4.100  -0.491  -0.850  0.00  0.00    +0.230 C 
ATOM     14  N   LIG    1        2.962   0.012  -0.265  0.00  0.00    -0.303 N 
ATOM     15  H   LIG    1        2.971   0.943   0.139  0.00  0.00    +0.149 HD
ATOM     16  O   LIG    1        4.087  -1.519  -1.526  0.00  0.00    -0.274 OA
BRANCH  13  17
ATOM     17  C   LIG    1        5.393   0.322  -0.612  0.00  0.00    +0.137 C 
ATOM     18  C   LIG    1        5.582   0.752   0.842  0.00  0.00    +0.034 C 
BRANCH  17  20
ATOM     19  C   LIG    1        4.553   2.474  -1.532  0.00  0.00    +0.101 C 
ATOM     20  N   LIG    1        5.556   1.424  -1.586  0.00  0.00    -0.309 NA
ATOM     21  H   LIG    1        6.479   1.837  -1.457  0.00  0.00    +0.122 HD
ENDBRANCH  17  20
ENDBRANCH  13  17
ENDBRANCH   1  14
BRANCH   4  22
ATOM     22  C   LIG    1       -1.641   1.471  -0.700  0.00  0.00    +0.149 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.958   1.183   0.009  0.00  0.00    -0.022 A 
ATOM     24  C   LIG    1       -3.046   0.976   1.417  0.00  0.00    -0.012 A 
ATOM     25  C   LIG    1       -4.311   0.666   1.984  0.00  0.00    -0.018 A 
ATOM     26  C   LIG    1       -4.432   0.435   3.365  0.00  0.00    +0.009 A 
ATOM     27  C   LIG    1       -3.323   0.510   4.205  0.00  0.00    +0.016 A 
ATOM     28  C   LIG    1       -2.085   0.828   3.668  0.00  0.00    +0.018 A 
ATOM     29 BR   LIG    1       -0.572   0.936   4.796  0.00  0.00    -0.050 Br
ATOM     30  C   LIG    1       -5.447   0.593   1.167  0.00  0.00    +0.008 A 
ATOM     31  C   LIG    1       -5.358   0.824  -0.201  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -1.946   1.065   2.300  0.00  0.00    +0.024 A 
ATOM     33  C   LIG    1       -4.127   1.119  -0.774  0.00  0.00    +0.006 A 
ENDBRANCH  22  23
ENDBRANCH   4  22
TORSDOF 5