REMARK  Name = BDB000461
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.296  -2.185  -1.491  0.00  0.00    +0.232 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1       -1.081  -2.418  -1.786  0.00  0.00    -0.492 OA
BRANCH   2   7
ATOM      3  C   LIG    1       -5.395   0.564   0.290  0.00  0.00    +0.030 C 
ATOM      4  C   LIG    1       -4.108  -0.097  -0.136  0.00  0.00    -0.040 A 
ATOM      5  C   LIG    1       -4.370  -1.237  -0.901  0.00  0.00    -0.040 A 
ATOM      6  C   LIG    1       -3.340  -1.989  -1.444  0.00  0.00    +0.049 A 
ATOM      7  C   LIG    1       -2.017  -1.603  -1.206  0.00  0.00    +0.121 A 
ATOM      8  C   LIG    1       -1.756  -0.453  -0.445  0.00  0.00    +0.046 A 
ATOM      9  C   LIG    1       -5.841  -1.453  -1.062  0.00  0.00    +0.036 C 
ATOM     10  C   LIG    1       -2.803   0.310   0.089  0.00  0.00    +0.008 A 
ATOM     11  C   LIG    1       -6.388  -0.607   0.094  0.00  0.00    +0.013 C 
BRANCH   3  12
ATOM     12  C   LIG    1       -5.387   1.105   1.718  0.00  0.00    +0.128 C 
BRANCH  12  14
ATOM     13  O   LIG    1       -7.574   2.118   1.301  0.00  0.00    -0.251 OA
ATOM     14  C   LIG    1       -6.675   1.801   2.061  0.00  0.00    +0.305 C 
BRANCH  14  15
ATOM     15  O   LIG    1       -6.755   2.092   3.374  0.00  0.00    -0.481 OA
ATOM     16  H   LIG    1       -7.619   2.547   3.467  0.00  0.00    +0.295 HD
ENDBRANCH  14  15
ENDBRANCH  12  14
ENDBRANCH   3  12
ENDBRANCH   2   7
ENDBRANCH   1   2
BRANCH   1  17
ATOM     17  C   LIG    1        0.899  -1.212  -2.504  0.00  0.00    +0.082 C 
BRANCH  17  18
ATOM     18  C   LIG    1        2.361  -0.911  -2.200  0.00  0.00    +0.232 C 
BRANCH  18  19
ATOM     19  O   LIG    1        2.425  -0.252  -0.937  0.00  0.00    -0.490 OA
BRANCH  19  20
ATOM     20  C   LIG    1        3.653   0.101  -0.449  0.00  0.00    +0.139 A 
ATOM     21  C   LIG    1        3.678   0.705   0.817  0.00  0.00    +0.084 A 
ATOM     22 CL   LIG    1        2.218   0.980   1.706  0.00  0.00    -0.080 Cl
ATOM     23  C   LIG    1        4.885   1.105   1.405  0.00  0.00    +0.050 A 
ATOM     24  C   LIG    1        6.097   0.906   0.730  0.00  0.00    +0.051 A 
ATOM     25  C   LIG    1        6.074   0.304  -0.536  0.00  0.00    +0.030 A 
ATOM     26  C   LIG    1        4.862  -0.094  -1.118  0.00  0.00    +0.049 A 
BRANCH  24  27
ATOM     27  N   LIG    1        7.327   1.309   1.318  0.00  0.00    -0.288 N 
ATOM     28  C   LIG    1        7.529   1.907   2.538  0.00  0.00    +0.229 A 
ATOM     29  N   LIG    1        8.809   2.130   2.737  0.00  0.00    -0.138 NA
ATOM     30  N   LIG    1        9.483   1.675   1.636  0.00  0.00    -0.138 NA
ATOM     31  C   LIG    1        8.594   1.190   0.800  0.00  0.00    +0.229 A 
ENDBRANCH  24  27
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 10