REMARK  Name = BDB063940
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.840  -3.458  -1.107  0.00  0.00    -0.268 OA
ATOM      2  C   LIG    1        0.702  -2.286  -0.820  0.00  0.00    +0.269 C 
ATOM      3  C   LIG    1        1.741  -1.256  -0.554  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        3.048  -1.546  -0.585  0.00  0.00    +0.041 C 
ATOM      5  N   LIG    1        1.130  -0.054  -0.274  0.00  0.00    -0.213 NA
ATOM      6  C   LIG    1       -0.145  -0.304  -0.351  0.00  0.00    +0.188 C 
ATOM      7  N   LIG    1       -0.448  -1.583  -0.662  0.00  0.00    -0.253 N 
ATOM      8  H   LIG    1       -1.355  -1.984  -0.798  0.00  0.00    +0.158 HD
ENDROOT
BRANCH   4   9
ATOM      9  C   LIG    1        4.160  -0.618  -0.325  0.00  0.00    -0.022 A 
ATOM     10  C   LIG    1        5.312  -1.125   0.299  0.00  0.00    +0.025 A 
ATOM     11  C   LIG    1        6.399  -0.261   0.527  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1        6.372   1.080   0.139  0.00  0.00    +0.078 A 
ATOM     13  N   LIG    1        7.515   1.808   0.428  0.00  0.00    -0.247 NA
ATOM     14  C   LIG    1        8.388   1.029   1.024  0.00  0.00    +0.157 A 
ATOM     15  C   LIG    1        5.219   1.572  -0.501  0.00  0.00    +0.029 A 
ATOM     16  S   LIG    1        7.916  -0.597   1.275  0.00  0.00    -0.075 S 
ATOM     17  C   LIG    1        4.131   0.719  -0.731  0.00  0.00    +0.010 A 
ENDBRANCH   4   9
BRANCH   6  18
ATOM     18  N   LIG    1       -1.080   0.655  -0.137  0.00  0.00    -0.311 N 
ATOM     19  H   LIG    1       -0.640   1.509   0.199  0.00  0.00    +0.149 HD
BRANCH  18  20
ATOM     20  C   LIG    1       -2.454   0.501   0.270  0.00  0.00    +0.038 C 
ATOM     21  C   LIG    1       -3.121   1.881   0.465  0.00  0.00    +0.029 C 
ATOM     22  C   LIG    1       -4.596   1.522   0.285  0.00  0.00    -0.008 C 
ATOM     23  C   LIG    1       -4.503   0.794  -1.057  0.00  0.00    +0.009 C 
ATOM     24  C   LIG    1       -5.031   0.527   1.398  0.00  0.00    +0.007 C 
ATOM     25  C   LIG    1       -4.099  -0.719   1.445  0.00  0.00    -0.008 C 
ATOM     26  C   LIG    1       -4.034  -1.359   0.055  0.00  0.00    +0.009 C 
ATOM     27  C   LIG    1       -3.389  -0.226  -0.764  0.00  0.00    +0.013 C 
ATOM     28  C   LIG    1       -2.640  -0.272   1.586  0.00  0.00    +0.029 C 
ENDBRANCH  18  20
ENDBRANCH   6  18
TORSDOF 3