REMARK  Name = BDB012582
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.168  -0.385   0.364  0.00  0.00    -0.253 N 
ATOM      2  C   LIG    1       -0.320   0.856   0.413  0.00  0.00    +0.159 C 
ATOM      3  C   LIG    1        1.018   0.253   0.214  0.00  0.00    +0.056 A 
ATOM      4  C   LIG    1        0.979  -1.092   0.023  0.00  0.00    +0.060 A 
ATOM      5  C   LIG    1        2.285  -1.537  -0.176  0.00  0.00    +0.036 A 
ATOM      6  C   LIG    1        3.111  -0.411  -0.107  0.00  0.00    +0.023 A 
ATOM      7  N   LIG    1        2.301   0.690   0.166  0.00  0.00    -0.348 N 
ATOM      8  C   LIG    1        2.742   2.052   0.364  0.00  0.00    +0.149 C 
ATOM      9  C   LIG    1       -0.381  -1.550   0.098  0.00  0.00    +0.254 C 
ATOM     10  O   LIG    1       -0.726  -2.713  -0.027  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  19
ATOM     11  C   LIG    1       -5.182   2.180   1.799  0.00  0.00    +0.047 C 
ATOM     12  C   LIG    1       -4.564   0.894   1.313  0.00  0.00    -0.004 A 
ATOM     13  C   LIG    1       -5.340  -0.285   1.091  0.00  0.00    +0.164 A 
ATOM     14  N   LIG    1       -4.688  -1.423   0.660  0.00  0.00    -0.285 N 
ATOM     15  C   LIG    1       -5.674  -2.379   0.545  0.00  0.00    +0.135 A 
ATOM     16  N   LIG    1       -6.834  -1.851   0.881  0.00  0.00    -0.134 NA
ATOM     17  C   LIG    1       -5.435  -3.773   0.109  0.00  0.00    +0.088 C 
ATOM     18  C   LIG    1       -3.320  -1.484   0.418  0.00  0.00    +0.118 A 
ATOM     19  C   LIG    1       -2.545  -0.395   0.600  0.00  0.00    +0.055 A 
ATOM     20  N   LIG    1       -6.624  -0.536   1.225  0.00  0.00    -0.129 NA
ATOM     21  C   LIG    1       -3.230   0.819   1.078  0.00  0.00    +0.032 A 
ENDBRANCH   1  19
BRANCH   2  22
ATOM     22  C   LIG    1       -0.657   1.876  -0.665  0.00  0.00    -0.021 A 
ATOM     23  C   LIG    1       -0.862   1.498  -2.004  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -1.159   2.453  -2.979  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -1.247   3.797  -2.628  0.00  0.00    +0.041 A 
ATOM     26 CL   LIG    1       -1.608   4.974  -3.829  0.00  0.00    -0.084 Cl
ATOM     27  C   LIG    1       -1.040   4.195  -1.310  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -0.743   3.240  -0.333  0.00  0.00    +0.007 A 
ENDBRANCH   2  22
BRANCH   6  29
ATOM     29  C   LIG    1        4.616  -0.317  -0.269  0.00  0.00    +0.040 C 
ATOM     30  C   LIG    1        5.142  -1.146  -1.456  0.00  0.00    +0.038 C 
ATOM     31  C   LIG    1        5.972  -2.347  -1.013  0.00  0.00    +0.160 C 
ATOM     32  O   LIG    1        5.356  -2.997   0.089  0.00  0.00    -0.380 OA
ATOM     33  C   LIG    1        5.345  -2.207   1.277  0.00  0.00    +0.160 C 
ATOM     34  C   LIG    1        5.332  -0.699   1.030  0.00  0.00    +0.038 C 
ENDBRANCH   6  29
TORSDOF 3