REMARK  Name = BDB001417
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.834   0.173  -0.294  0.00  0.00    -0.264 N 
ATOM      2  C   LIG    1        0.175   1.342   0.292  0.00  0.00    +0.194 C 
ATOM      3  C   LIG    1       -0.399   0.946   1.659  0.00  0.00    +0.242 C 
ATOM      4  O   LIG    1       -0.086   1.553   2.688  0.00  0.00    -0.273 OA
ATOM      5  N   LIG    1       -1.369  -0.017   1.734  0.00  0.00    -0.283 N 
ATOM      6  H   LIG    1       -1.820  -0.043   2.641  0.00  0.00    +0.155 HD
ATOM      7  C   LIG    1       -1.957  -0.724   0.673  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1       -1.315  -1.070  -0.525  0.00  0.00    +0.059 A 
ATOM      9  C   LIG    1       -2.031  -1.747  -1.530  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1       -3.369  -2.082  -1.339  0.00  0.00    +0.014 A 
ATOM     11  C   LIG    1       -4.000  -1.777  -0.138  0.00  0.00    +0.016 A 
ATOM     12  I   LIG    1       -4.415  -3.070  -2.836  0.00  0.00    -0.044 I 
ATOM     13  C   LIG    1       -3.291  -1.114   0.867  0.00  0.00    +0.025 A 
ATOM     14  C   LIG    1        0.147  -0.945  -0.743  0.00  0.00    +0.250 C 
ATOM     15  O   LIG    1        0.712  -1.870  -1.325  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  16
ATOM     16  C   LIG    1       -0.803   2.078  -0.630  0.00  0.00    -0.018 A 
ATOM     17  C   LIG    1       -1.811   2.903  -0.096  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1       -2.692   3.597  -0.931  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1       -2.565   3.494  -2.313  0.00  0.00    +0.041 A 
ATOM     20 CL   LIG    1       -3.650   4.345  -3.340  0.00  0.00    -0.084 Cl
ATOM     21  C   LIG    1       -1.555   2.713  -2.865  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1       -0.673   2.021  -2.029  0.00  0.00    +0.007 A 
ENDBRANCH   2  16
BRANCH   1  23
ATOM     23  C   LIG    1        2.307   0.073  -0.172  0.00  0.00    +0.216 C 
BRANCH  23  24
ATOM     24  C   LIG    1        2.720  -0.821   0.995  0.00  0.00    -0.016 A 
ATOM     25  C   LIG    1        2.849  -0.271   2.283  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        3.190  -1.074   3.375  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1        3.403  -2.437   3.192  0.00  0.00    +0.041 A 
ATOM     28 CL   LIG    1        3.818  -3.427   4.537  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1        3.276  -3.003   1.927  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1        2.933  -2.200   0.836  0.00  0.00    +0.007 A 
ENDBRANCH  23  24
BRANCH  23  32
ATOM     31  O   LIG    1        4.204  -0.599  -1.622  0.00  0.00    -0.249 OA
ATOM     32  C   LIG    1        3.062  -0.179  -1.497  0.00  0.00    +0.330 C 
BRANCH  32  33
ATOM     33  O   LIG    1        2.406   0.264  -2.596  0.00  0.00    -0.479 OA
ATOM     34  H   LIG    1        3.003   0.010  -3.331  0.00  0.00    +0.295 HD
ENDBRANCH  32  33
ENDBRANCH  23  32
ENDBRANCH   1  23
TORSDOF 5