REMARK  Name = BDB044044
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.719  -0.784   0.561  0.00  0.00    +0.154 A 
ATOM      2  C   LIG    1       -3.588  -0.663  -0.851  0.00  0.00    +0.032 A 
ATOM      3  C   LIG    1       -2.482   0.163  -1.049  0.00  0.00    +0.070 A 
ATOM      4  C   LIG    1       -2.039   0.520  -2.330  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1       -2.743   0.016  -3.429  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1       -3.849  -0.811  -3.256  0.00  0.00    +0.001 A 
ATOM      7  N   LIG    1       -2.031   0.467   0.210  0.00  0.00    -0.263 N 
ATOM      8  C   LIG    1       -4.284  -1.158  -1.973  0.00  0.00    +0.012 A 
ATOM      9  N   LIG    1       -2.760  -0.084   1.205  0.00  0.00    -0.165 NA
ENDROOT
BRANCH   1  13
ATOM     10  N   LIG    1       -4.607  -1.472   2.662  0.00  0.00    -0.324 N 
ATOM     11  H   LIG    1       -3.905  -0.847   3.042  0.00  0.00    +0.145 HD
ATOM     12  H   LIG    1       -5.319  -1.879   3.247  0.00  0.00    +0.145 HD
ATOM     13  C   LIG    1       -4.735  -1.544   1.301  0.00  0.00    +0.262 C 
ATOM     14  O   LIG    1       -5.640  -2.190   0.782  0.00  0.00    -0.269 OA
ENDBRANCH   1  13
BRANCH   7  15
ATOM     15  C   LIG    1       -0.895   1.301   0.571  0.00  0.00    +0.146 C 
BRANCH  15  16
ATOM     16  C   LIG    1        0.199   0.535   1.322  0.00  0.00    +0.043 C 
BRANCH  16  17
ATOM     17  C   LIG    1        0.999  -0.418   0.429  0.00  0.00    +0.116 C 
BRANCH  17  18
ATOM     18  N   LIG    1        2.184   0.208  -0.122  0.00  0.00    -0.264 N 
ATOM     19  C   LIG    1        3.434   0.269   0.522  0.00  0.00    +0.048 A 
ATOM     20  C   LIG    1        4.363   0.962  -0.254  0.00  0.00    +0.048 A 
ATOM     21  C   LIG    1        5.671   1.170   0.138  0.00  0.00    +0.014 A 
ATOM     22  C   LIG    1        6.050   0.652   1.377  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1        5.125  -0.048   2.175  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1        3.681   1.390  -1.474  0.00  0.00    +0.250 C 
ATOM     25  O   LIG    1        4.152   2.021  -2.392  0.00  0.00    -0.282 OA
ATOM     26  C   LIG    1        3.803  -0.244   1.751  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1        2.226   0.880  -1.335  0.00  0.00    +0.291 C 
ATOM     28  O   LIG    1        1.336   1.074  -2.135  0.00  0.00    -0.266 OA
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   7  15
TORSDOF 5