REMARK  Name = BDB046546
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.468  -0.671   1.475  0.00  0.00    -0.265 N 
ATOM      2  C   LIG    1        2.116  -1.928   1.300  0.00  0.00    +0.078 A 
ATOM      3  C   LIG    1        1.348  -3.070   1.032  0.00  0.00    +0.143 A 
ATOM      4  C   LIG    1        1.944  -4.328   0.911  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1        3.324  -4.465   1.032  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        4.104  -3.342   1.288  0.00  0.00    +0.002 A 
ATOM      7  O   LIG    1       -0.014  -3.063   0.920  0.00  0.00    -0.478 OA
ATOM      8  C   LIG    1       -0.570  -1.789   0.615  0.00  0.00    +0.262 C 
ATOM      9  C   LIG    1        3.504  -2.085   1.427  0.00  0.00    +0.027 A 
ATOM     10  C   LIG    1        0.098  -0.569   1.266  0.00  0.00    +0.261 C 
ATOM     11  O   LIG    1       -0.558   0.449   1.516  0.00  0.00    -0.271 OA
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1        2.188   0.487   2.008  0.00  0.00    +0.114 C 
BRANCH  12  13
ATOM     13  C   LIG    1        2.949   1.295   0.947  0.00  0.00    +0.019 C 
BRANCH  13  14
ATOM     14  C   LIG    1        2.025   1.993  -0.053  0.00  0.00    +0.002 C 
BRANCH  14  15
ATOM     15  C   LIG    1        2.776   2.818  -1.103  0.00  0.00    -0.000 C 
BRANCH  15  17
ATOM     16  C   LIG    1        4.110   4.892  -1.620  0.00  0.00    +0.004 C 
ATOM     17  C   LIG    1        3.481   4.045  -0.523  0.00  0.00    -0.003 C 
ENDBRANCH  15  17
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   1  12
BRANCH   8  18
ATOM     18  C   LIG    1       -0.657  -1.663  -0.915  0.00  0.00    +0.095 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -1.293  -0.376  -1.434  0.00  0.00    +0.233 C 
BRANCH  19  20
ATOM     20  O   LIG    1       -2.372   0.072  -0.625  0.00  0.00    -0.492 OA
BRANCH  20  21
ATOM     21  C   LIG    1       -3.632  -0.410  -0.821  0.00  0.00    +0.124 A 
ATOM     22  C   LIG    1       -4.619   0.144   0.015  0.00  0.00    +0.005 A 
ATOM     23  C   LIG    1       -5.944  -0.309  -0.090  0.00  0.00    +0.008 A 
ATOM     24  C   LIG    1       -6.287  -1.286  -1.022  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -5.310  -1.822  -1.854  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -3.985  -1.388  -1.754  0.00  0.00    +0.046 A 
BRANCH  22  27
ATOM     27  C   LIG    1       -4.279   1.195   1.047  0.00  0.00    +0.159 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -4.111   0.619   2.431  0.00  0.00    +0.309 C 
ATOM     29  O   LIG    1       -5.051   0.365   3.175  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1       -2.833   0.390   2.799  0.00  0.00    -0.480 OA
ATOM     31  H   LIG    1       -2.145   0.611   2.122  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  22  27
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   8  18
TORSDOF 12