REMARK  Name = BDB045094
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.153   1.864   0.948  0.00  0.00    -0.291 OA
ATOM      2  C   LIG    1       -1.249   1.991   0.406  0.00  0.00    +0.175 C 
ATOM      3  C   LIG    1       -2.009   0.800  -0.063  0.00  0.00    +0.026 C 
ATOM      4  C   LIG    1       -1.345  -0.561   0.035  0.00  0.00    +0.089 C 
ATOM      5  C   LIG    1       -2.301  -1.658  -0.342  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -3.604  -1.393  -0.825  0.00  0.00    +0.148 A 
ATOM      7  N   LIG    1       -4.026  -0.119  -0.946  0.00  0.00    -0.300 N 
ATOM      8  H   LIG    1       -4.979   0.048  -1.250  0.00  0.00    +0.153 HD
ATOM      9  N   LIG    1       -4.283  -2.502  -1.098  0.00  0.00    -0.158 NA
ATOM     10  N   LIG    1       -3.416  -3.485  -0.785  0.00  0.00    -0.283 N 
ATOM     11  H   LIG    1       -3.713  -4.446  -0.917  0.00  0.00    +0.188 HD
ATOM     12  C   LIG    1       -2.217  -3.033  -0.310  0.00  0.00    +0.111 A 
ATOM     13  C   LIG    1       -3.266   0.974  -0.538  0.00  0.00    +0.031 C 
ATOM     14  C   LIG    1       -3.916   2.340  -0.609  0.00  0.00    +0.132 C 
ATOM     15  N   LIG    1       -3.329   3.319   0.305  0.00  0.00    -0.304 NA
ATOM     16  H   LIG    1       -3.557   3.054   1.264  0.00  0.00    +0.123 HD
ATOM     17  C   LIG    1       -1.867   3.361   0.155  0.00  0.00    +0.161 C 
ENDROOT
BRANCH   4  18
ATOM     18  C   LIG    1       -0.157  -0.721  -0.907  0.00  0.00    -0.032 A 
ATOM     19  C   LIG    1        1.109  -1.014  -0.372  0.00  0.00    +0.050 A 
ATOM     20  C   LIG    1        2.228  -1.109  -1.205  0.00  0.00    +0.129 A 
ATOM     21  C   LIG    1        2.091  -0.970  -2.585  0.00  0.00    +0.046 A 
ATOM     22  C   LIG    1        0.841  -0.687  -3.132  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1       -0.273  -0.555  -2.300  0.00  0.00    +0.005 A 
BRANCH  20  24
ATOM     24  O   LIG    1        3.485  -1.404  -0.731  0.00  0.00    -0.456 OA
BRANCH  24  25
ATOM     25  C   LIG    1        3.945  -0.707   0.364  0.00  0.00    +0.129 A 
ATOM     26  C   LIG    1        3.716   0.658   0.565  0.00  0.00    +0.048 A 
ATOM     27  C   LIG    1        4.245   1.294   1.691  0.00  0.00    +0.023 A 
ATOM     28  C   LIG    1        5.016   0.570   2.599  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1        5.669   1.355   3.984  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1        5.267  -0.786   2.390  0.00  0.00    +0.023 A 
ATOM     31  C   LIG    1        4.736  -1.423   1.266  0.00  0.00    +0.048 A 
ENDBRANCH  24  25
ENDBRANCH  20  24
ENDBRANCH   4  18
TORSDOF 3