REMARK  Name = BDB046597
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.872  -0.978  -0.386  0.00  0.00    +0.114 C 
ATOM      2  C   LIG    1       -1.752   0.100   0.297  0.00  0.00    +0.095 C 
ATOM      3  C   LIG    1       -3.241  -0.225   0.126  0.00  0.00    +0.081 A 
ATOM      4  C   LIG    1       -3.617  -1.628  -0.114  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -4.966  -1.940  -0.229  0.00  0.00    +0.051 A 
ATOM      6  C   LIG    1       -5.953  -0.855  -0.129  0.00  0.00    +0.273 A 
ATOM      7  N   LIG    1       -5.445   0.399   0.110  0.00  0.00    -0.242 N 
ATOM      8  H   LIG    1       -6.107   1.164   0.199  0.00  0.00    +0.192 HD
ATOM      9  O   LIG    1       -7.153  -1.072  -0.249  0.00  0.00    -0.266 OA
ATOM     10  C   LIG    1       -5.371  -3.264  -0.414  0.00  0.00    +0.014 A 
ATOM     11  C   LIG    1       -4.410  -4.272  -0.459  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1       -3.054  -3.951  -0.333  0.00  0.00    +0.023 A 
ATOM     13  C   LIG    1       -2.636  -2.621  -0.196  0.00  0.00    +0.037 A 
ATOM     14  N   LIG    1       -4.129   0.720   0.251  0.00  0.00    -0.175 NA
ATOM     15  N   LIG    1       -1.280  -2.339   0.001  0.00  0.00    -0.336 N 
ATOM     16  H   LIG    1       -0.666  -3.045  -0.402  0.00  0.00    +0.147 HD
ENDROOT
BRANCH   1  20
ATOM     17  C   LIG    1        3.344  -0.499   0.584  0.00  0.00    -0.033 A 
ATOM     18  C   LIG    1        2.446  -0.979   1.546  0.00  0.00    +0.005 A 
ATOM     19  C   LIG    1        1.094  -1.140   1.237  0.00  0.00    +0.006 A 
ATOM     20  C   LIG    1        0.607  -0.832  -0.044  0.00  0.00    -0.026 A 
ATOM     21  C   LIG    1        1.509  -0.358  -1.008  0.00  0.00    +0.006 A 
ATOM     22  C   LIG    1        2.862  -0.197  -0.697  0.00  0.00    +0.005 A 
BRANCH  17  23
ATOM     23  C   LIG    1        4.813  -0.331   0.914  0.00  0.00    +0.119 C 
BRANCH  23  25
ATOM     24  C   LIG    1        4.744   2.007   1.569  0.00  0.00    +0.104 C 
ATOM     25  N   LIG    1        5.326   1.026   0.650  0.00  0.00    -0.304 NA
ATOM     26  C   LIG    1        6.785   1.040   0.765  0.00  0.00    +0.104 C 
ENDBRANCH  23  25
ENDBRANCH  17  23
ENDBRANCH   1  20
BRANCH   2  27
ATOM     27  C   LIG    1       -1.391   1.497  -0.212  0.00  0.00    -0.036 A 
ATOM     28  C   LIG    1       -0.664   2.372   0.611  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1       -0.287   3.634   0.148  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -0.631   4.038  -1.139  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -1.352   3.181  -1.967  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -1.728   1.917  -1.509  0.00  0.00    +0.004 A 
ENDBRANCH   2  27
TORSDOF 4