REMARK  Name = BDB044827
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.513  -1.272  -1.304  0.00  0.00    -0.041 A 
ATOM      2  C   LIG    1       -1.010  -0.761  -2.514  0.00  0.00    +0.031 A 
ATOM      3  C   LIG    1        0.267  -0.185  -2.524  0.00  0.00    +0.067 A 
ATOM      4  C   LIG    1        1.081  -0.109  -1.399  0.00  0.00    +0.027 A 
ATOM      5  C   LIG    1        2.274   0.537  -1.854  0.00  0.00    +0.093 A 
ATOM      6  N   LIG    1        2.182   0.873  -3.149  0.00  0.00    -0.173 NA
ATOM      7  C   LIG    1        0.583  -0.625  -0.188  0.00  0.00    +0.012 A 
ATOM      8  N   LIG    1        0.986   0.401  -3.528  0.00  0.00    -0.276 N 
ATOM      9  H   LIG    1        0.707   0.523  -4.494  0.00  0.00    +0.189 HD
ATOM     10  C   LIG    1       -0.696  -1.204  -0.164  0.00  0.00    +0.005 A 
ENDROOT
BRANCH   1  14
ATOM     11  O   LIG    1       -5.234  -3.381   0.048  0.00  0.00    -0.274 OA
ATOM     12  C   LIG    1       -4.893  -2.264   0.400  0.00  0.00    +0.228 C 
ATOM     13  C   LIG    1       -4.001  -1.333  -0.389  0.00  0.00    +0.081 C 
ATOM     14  C   LIG    1       -2.882  -1.909  -1.232  0.00  0.00    +0.040 C 
ATOM     15  C   LIG    1       -4.082  -1.254  -1.887  0.00  0.00    +0.031 C 
ATOM     16  C   LIG    1       -3.920  -0.097   0.463  0.00  0.00    -0.011 A 
ATOM     17  C   LIG    1       -4.673  -0.331   1.625  0.00  0.00    +0.038 A 
ATOM     18  C   LIG    1       -4.822   0.596   2.636  0.00  0.00    +0.023 A 
ATOM     19  C   LIG    1       -4.183   1.825   2.471  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -3.429   2.092   1.315  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -3.299   1.132   0.303  0.00  0.00    +0.006 A 
ATOM     22  N   LIG    1       -5.232  -1.609   1.570  0.00  0.00    -0.284 N 
ATOM     23  H   LIG    1       -5.829  -2.019   2.271  0.00  0.00    +0.155 HD
ENDBRANCH   1  14
BRANCH   5  24
ATOM     24  C   LIG    1        3.447   0.857  -1.095  0.00  0.00    +0.031 C 
ATOM     25  C   LIG    1        3.947   0.160  -0.061  0.00  0.00    +0.011 C 
BRANCH  25  26
ATOM     26  C   LIG    1        5.168   0.530   0.666  0.00  0.00    -0.007 A 
ATOM     27  C   LIG    1        5.263   0.289   2.036  0.00  0.00    +0.118 A 
ATOM     28  N   LIG    1        6.353   0.565   2.793  0.00  0.00    -0.263 NA
ATOM     29  C   LIG    1        7.412   1.101   2.151  0.00  0.00    +0.111 A 
ATOM     30  C   LIG    1        7.432   1.367   0.793  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        6.295   1.071   0.042  0.00  0.00    +0.011 A 
ENDBRANCH  25  26
ENDBRANCH   5  24
TORSDOF 3