REMARK  Name = BDB004044
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.553  -0.459   0.810  0.00  0.00    +0.130 A 
ATOM      2  N   LIG    1       -0.222  -0.649   0.700  0.00  0.00    -0.199 NA
ATOM      3  C   LIG    1        0.456  -1.118   1.758  0.00  0.00    +0.221 A 
ATOM      4  N   LIG    1       -0.119  -1.415   2.932  0.00  0.00    -0.223 NA
ATOM      5  C   LIG    1       -1.446  -1.238   3.020  0.00  0.00    +0.118 A 
ATOM      6  C   LIG    1       -2.213  -0.763   1.988  0.00  0.00    +0.064 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -1.489   0.274  -1.487  0.00  0.00    +0.137 C 
ATOM      8  N   LIG    1       -2.309   0.021  -0.296  0.00  0.00    -0.287 N 
BRANCH   8   9
ATOM      9  C   LIG    1       -3.368   0.967  -0.191  0.00  0.00    +0.053 A 
ATOM     10  C   LIG    1       -4.589   0.788  -0.873  0.00  0.00    +0.062 A 
ATOM     11 CL   LIG    1       -4.890  -0.618  -1.837  0.00  0.00    -0.082 Cl
ATOM     12  C   LIG    1       -5.614   1.734  -0.767  0.00  0.00    +0.022 A 
ATOM     13  C   LIG    1       -5.437   2.873   0.018  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1       -4.237   3.067   0.699  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -3.213   2.124   0.595  0.00  0.00    +0.025 A 
ENDBRANCH   8   9
ENDBRANCH   1   8
BRANCH   3  16
ATOM     16  N   LIG    1        1.833  -1.321   1.724  0.00  0.00    -0.284 N 
ATOM     17  H   LIG    1        2.120  -1.687   2.621  0.00  0.00    +0.155 HD
BRANCH  16  18
ATOM     18  C   LIG    1        2.813  -1.209   0.734  0.00  0.00    +0.034 A 
ATOM     19  C   LIG    1        2.547  -0.843  -0.590  0.00  0.00    +0.024 A 
ATOM     20  C   LIG    1        3.574  -0.724  -1.534  0.00  0.00    +0.017 A 
ATOM     21  C   LIG    1        4.897  -0.954  -1.157  0.00  0.00    +0.059 A 
ATOM     22  C   LIG    1        5.189  -1.334   0.155  0.00  0.00    +0.017 A 
ATOM     23  C   LIG    1        4.153  -1.452   1.087  0.00  0.00    +0.024 A 
BRANCH  21  24
ATOM     24  C   LIG    1        5.961  -0.814  -2.176  0.00  0.00    +0.337 C 
ATOM     25  O   LIG    1        5.842  -1.199  -3.325  0.00  0.00    -0.245 OA
BRANCH  24  26
ATOM     26  O   LIG    1        7.054  -0.175  -1.706  0.00  0.00    -0.477 OA
ATOM     27  H   LIG    1        6.936   0.231  -0.827  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  21  24
ENDBRANCH  16  18
ENDBRANCH   3  16
TORSDOF 6