REMARK  Name = BDB013991
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.911  -0.377  -0.524  0.00  0.00    +0.160 C 
ATOM      2  C   LIG    1        0.910   0.398   0.360  0.00  0.00    +0.240 C 
ATOM      3  O   LIG    1        1.312   1.358   1.031  0.00  0.00    -0.273 OA
ATOM      4  N   LIG    1       -0.435   0.017   0.315  0.00  0.00    -0.265 N 
ATOM      5  C   LIG    1       -0.891  -1.195  -0.314  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1       -0.147  -2.392  -0.210  0.00  0.00    -0.026 A 
ATOM      7  C   LIG    1       -0.599  -3.557  -0.855  0.00  0.00    +0.005 A 
ATOM      8  C   LIG    1       -1.792  -3.557  -1.570  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -2.553  -2.397  -1.638  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1        1.085  -2.481   0.652  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -2.110  -1.230  -1.009  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1        2.270  -1.742   0.055  0.00  0.00    +0.036 C 
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1        4.019   0.285  -1.680  0.00  0.00    +0.230 C 
ATOM     14  N   LIG    1        3.109   0.454  -0.665  0.00  0.00    -0.303 N 
ATOM     15  H   LIG    1        3.212   1.203   0.014  0.00  0.00    +0.149 HD
ATOM     16  O   LIG    1        3.917  -0.628  -2.499  0.00  0.00    -0.274 OA
BRANCH  13  17
ATOM     17  C   LIG    1        5.216   1.274  -1.663  0.00  0.00    +0.137 C 
ATOM     18  C   LIG    1        4.780   2.736  -1.560  0.00  0.00    +0.034 C 
BRANCH  17  20
ATOM     19  C   LIG    1        5.628   1.524  -4.085  0.00  0.00    +0.101 C 
ATOM     20  N   LIG    1        6.123   1.014  -2.810  0.00  0.00    -0.309 NA
ATOM     21  H   LIG    1        6.195  -0.005  -2.898  0.00  0.00    +0.122 HD
ENDBRANCH  17  20
ENDBRANCH  13  17
ENDBRANCH   1  14
BRANCH   4  22
ATOM     22  C   LIG    1       -1.422   1.010   0.788  0.00  0.00    +0.149 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.410   0.522   1.841  0.00  0.00    -0.021 A 
ATOM     24  C   LIG    1       -3.766   1.027   1.955  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -4.615   0.334   2.872  0.00  0.00    -0.017 A 
ATOM     26  C   LIG    1       -5.974   0.659   3.008  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1       -6.549   1.693   2.285  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -5.754   2.443   1.438  0.00  0.00    +0.016 A 
ATOM     29  C   LIG    1       -4.125  -0.693   3.689  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1       -2.794  -1.071   3.650  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -4.389   2.140   1.284  0.00  0.00    +0.026 A 
ATOM     32 BR   LIG    1       -3.463   3.438   0.231  0.00  0.00    -0.050 Br
ATOM     33  C   LIG    1       -1.946  -0.465   2.739  0.00  0.00    +0.006 A 
ENDBRANCH  22  23
ENDBRANCH   4  22
TORSDOF 5