REMARK  Name = BDB012587
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.162   1.316   4.103  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1        1.997   0.800   2.722  0.00  0.00    -0.020 A 
ATOM      3  C   LIG    1        0.791   0.530   2.059  0.00  0.00    +0.063 A 
ATOM      4  C   LIG    1       -0.634   0.557   2.256  0.00  0.00    +0.254 C 
ATOM      5  N   LIG    1       -1.203   0.087   1.032  0.00  0.00    -0.253 N 
ATOM      6  C   LIG    1       -0.138  -0.227   0.013  0.00  0.00    +0.159 C 
ATOM      7  O   LIG    1       -1.170   0.893   3.298  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1        1.074   0.082   0.805  0.00  0.00    +0.057 A 
ATOM      9  N   LIG    1        2.420   0.039   0.626  0.00  0.00    -0.336 N 
ATOM     10  C   LIG    1        2.995   0.483   1.806  0.00  0.00    +0.091 A 
ENDROOT
BRANCH   5  11
ATOM     11  C   LIG    1       -2.565  -0.130   0.800  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1       -3.025  -0.781  -0.290  0.00  0.00    +0.118 A 
ATOM     13  N   LIG    1       -4.392  -0.970  -0.471  0.00  0.00    -0.285 N 
ATOM     14  C   LIG    1       -5.353  -0.533   0.418  0.00  0.00    +0.164 A 
ATOM     15  N   LIG    1       -6.545  -0.875  -0.020  0.00  0.00    -0.129 NA
ATOM     16  N   LIG    1       -6.383  -1.537  -1.214  0.00  0.00    -0.134 NA
ATOM     17  C   LIG    1       -4.920   0.172   1.583  0.00  0.00    -0.004 A 
ATOM     18  C   LIG    1       -5.890   0.712   2.603  0.00  0.00    +0.047 C 
ATOM     19  C   LIG    1       -5.095  -1.587  -1.485  0.00  0.00    +0.135 A 
ATOM     20  C   LIG    1       -4.473  -2.198  -2.679  0.00  0.00    +0.088 C 
ATOM     21  C   LIG    1       -3.586   0.355   1.744  0.00  0.00    +0.032 A 
ENDBRANCH   5  11
BRANCH   6  22
ATOM     22  C   LIG    1       -0.245   0.604  -1.256  0.00  0.00    -0.021 A 
ATOM     23  C   LIG    1       -0.395   2.002  -1.212  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -0.488   2.748  -2.389  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -0.428   2.106  -3.622  0.00  0.00    +0.041 A 
ATOM     26 CL   LIG    1       -0.545   3.023  -5.073  0.00  0.00    -0.084 Cl
ATOM     27  C   LIG    1       -0.273   0.724  -3.690  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -0.180  -0.024  -2.513  0.00  0.00    +0.007 A 
ENDBRANCH   6  22
BRANCH   9  29
ATOM     29  C   LIG    1        3.124  -0.457  -0.547  0.00  0.00    +0.174 C 
ATOM     30  C   LIG    1        4.408   0.295  -0.852  0.00  0.00    +0.238 C 
ATOM     31  O   LIG    1        4.490   1.460  -1.206  0.00  0.00    -0.273 OA
ATOM     32  N   LIG    1        5.476  -0.573  -0.628  0.00  0.00    -0.303 N 
ATOM     33  C   LIG    1        6.844  -0.114  -0.545  0.00  0.00    +0.132 C 
ATOM     34  C   LIG    1        5.047  -1.780   0.028  0.00  0.00    +0.110 C 
ATOM     35  C   LIG    1        3.594  -1.908  -0.387  0.00  0.00    +0.053 C 
ENDBRANCH   9  29
TORSDOF 3