REMARK  Name = BDB013972
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.852  -0.796  -0.750  0.00  0.00    +0.160 C 
ATOM      2  C   LIG    1        0.984  -0.586   0.499  0.00  0.00    +0.240 C 
ATOM      3  O   LIG    1        1.492  -0.353   1.602  0.00  0.00    -0.273 OA
ATOM      4  N   LIG    1       -0.402  -0.547   0.294  0.00  0.00    -0.265 N 
ATOM      5  C   LIG    1       -1.088  -1.800   0.056  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1       -0.685  -2.710  -0.945  0.00  0.00    -0.026 A 
ATOM      7  C   LIG    1       -1.399  -3.919  -1.119  0.00  0.00    +0.005 A 
ATOM      8  C   LIG    1       -2.494  -4.240  -0.326  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -2.899  -3.354   0.655  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1        0.421  -2.447  -1.935  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -2.205  -2.155   0.839  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1        1.768  -2.213  -1.275  0.00  0.00    +0.036 C 
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1        3.691   0.832  -0.555  0.00  0.00    +0.230 C 
ATOM     14  N   LIG    1        3.236  -0.471  -0.392  0.00  0.00    -0.303 N 
ATOM     15  H   LIG    1        3.587  -0.952   0.428  0.00  0.00    +0.149 HD
ATOM     16  O   LIG    1        3.051   1.674  -1.179  0.00  0.00    -0.274 OA
BRANCH  13  17
ATOM     17  C   LIG    1        5.051   1.094   0.136  0.00  0.00    +0.137 C 
ATOM     18  C   LIG    1        4.792   1.468   1.595  0.00  0.00    +0.034 C 
BRANCH  17  20
ATOM     19  C   LIG    1        6.261   1.802  -1.855  0.00  0.00    +0.101 C 
ATOM     20  N   LIG    1        5.816   2.174  -0.518  0.00  0.00    -0.309 NA
ATOM     21  H   LIG    1        6.628   2.410   0.051  0.00  0.00    +0.122 HD
ENDBRANCH  17  20
ENDBRANCH  13  17
ENDBRANCH   1  14
BRANCH   4  22
ATOM     22  C   LIG    1       -1.049   0.496   1.108  0.00  0.00    +0.149 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.331   1.078   0.517  0.00  0.00    -0.015 A 
ATOM     24  C   LIG    1       -3.518   1.195   1.312  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1       -4.693   1.645   0.665  0.00  0.00    +0.073 A 
ATOM     26  C   LIG    1       -5.877   1.753   1.382  0.00  0.00    +0.028 A 
ATOM     27  C   LIG    1       -5.952   1.445   2.739  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -4.813   1.023   3.402  0.00  0.00    +0.001 A 
ATOM     29  N   LIG    1       -4.736   1.983  -0.624  0.00  0.00    -0.235 NA
ATOM     30  C   LIG    1       -3.591   1.938  -1.328  0.00  0.00    +0.133 A 
ATOM     31 CL   LIG    1       -3.829   2.415  -2.968  0.00  0.00    -0.062 Cl
ATOM     32  C   LIG    1       -3.612   0.902   2.700  0.00  0.00    +0.010 A 
ATOM     33  C   LIG    1       -2.356   1.544  -0.822  0.00  0.00    -0.008 A 
ATOM     34  C   LIG    1       -1.129   1.588  -1.691  0.00  0.00    +0.047 C 
ENDBRANCH  22  23
ENDBRANCH   4  22
TORSDOF 5