REMARK  Name = BDB014576
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.968  -0.141   1.262  0.00  0.00    -0.307 N 
ATOM      2  H   LIG    1       -1.706  -0.513   0.665  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1       -1.228   1.046   1.912  0.00  0.00    +0.251 C 
ATOM      4  O   LIG    1       -0.538   1.496   2.822  0.00  0.00    -0.272 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -0.359  -1.859   2.890  0.00  0.00    +0.030 C 
ATOM      6  C   LIG    1        0.100  -1.050   1.673  0.00  0.00    +0.100 C 
BRANCH   6   7
ATOM      7  C   LIG    1        0.536  -1.995   0.522  0.00  0.00    +0.148 C 
BRANCH   7   8
ATOM      8  O   LIG    1       -0.544  -2.857   0.126  0.00  0.00    -0.389 OA
ATOM      9  H   LIG    1       -1.248  -2.296  -0.262  0.00  0.00    +0.210 HD
ENDBRANCH   7   8
BRANCH   7  10
ATOM     10  C   LIG    1        1.075  -1.256  -0.728  0.00  0.00    +0.118 C 
BRANCH  10  11
ATOM     11  N   LIG    1        2.260  -0.407  -0.506  0.00  0.00    -0.295 NA
ATOM     12  C   LIG    1        3.449  -1.214  -0.165  0.00  0.00    +0.120 C 
ATOM     13  C   LIG    1        4.744  -0.429  -0.136  0.00  0.00    -0.030 A 
ATOM     14  C   LIG    1        4.851   0.819  -0.772  0.00  0.00    -0.042 A 
ATOM     15  C   LIG    1        6.068   1.513  -0.751  0.00  0.00    +0.004 A 
ATOM     16  C   LIG    1        7.183   0.958  -0.124  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1        7.088  -0.288   0.491  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        3.637   1.435  -1.418  0.00  0.00    +0.051 C 
ATOM     19  C   LIG    1        5.877  -0.980   0.484  0.00  0.00    +0.005 A 
ATOM     20  C   LIG    1        2.541   0.401  -1.704  0.00  0.00    +0.089 C 
ENDBRANCH  10  11
ENDBRANCH   7  10
ENDBRANCH   6   7
ENDBRANCH   1   6
BRANCH   3  21
ATOM     21  C   LIG    1       -2.426   1.810   1.351  0.00  0.00    +0.324 C 
BRANCH  21  22
ATOM     22  O   LIG    1       -3.471   0.894   1.010  0.00  0.00    -0.481 OA
BRANCH  22  23
ATOM     23  C   LIG    1       -4.286   1.306  -0.007  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1       -4.713   0.360  -0.945  0.00  0.00    +0.146 A 
ATOM     25  C   LIG    1       -5.580   0.723  -1.982  0.00  0.00    +0.032 A 
ATOM     26  C   LIG    1       -6.039   2.037  -2.071  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -5.636   2.979  -1.125  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1       -4.768   2.616  -0.093  0.00  0.00    +0.047 A 
BRANCH  24  29
ATOM     29  S   LIG    1       -4.128  -1.310  -0.859  0.00  0.00    +0.059 S 
ATOM     30  O   LIG    1       -2.683  -1.287  -0.747  0.00  0.00    -0.153 OA
ATOM     31  O   LIG    1       -4.803  -2.088  -1.872  0.00  0.00    -0.153 OA
BRANCH  29  32
ATOM     32  N   LIG    1       -4.745  -1.857   0.603  0.00  0.00    -0.203 NA
ATOM     33  H   LIG    1       -5.044  -1.107   1.227  0.00  0.00    +0.144 HD
ATOM     34  H   LIG    1       -5.472  -2.554   0.437  0.00  0.00    +0.144 HD
ENDBRANCH  29  32
ENDBRANCH  24  29
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   3  21
TORSDOF 10