REMARK  Name = BDB002648
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.250   0.766  -0.691  0.00  0.00    -0.288 N 
ATOM      2  C   LIG    1        1.240  -0.205  -0.675  0.00  0.00    +0.217 C 
ATOM      3  O   LIG    1        1.249  -1.104   0.169  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -0.819   0.670   0.304  0.00  0.00    +0.203 C 
BRANCH   4   6
ATOM      5  O   LIG    1       -2.147  -0.490  -1.388  0.00  0.00    -0.274 OA
ATOM      6  C   LIG    1       -2.029  -0.112  -0.225  0.00  0.00    +0.231 C 
ATOM      7  N   LIG    1       -3.014  -0.302   0.722  0.00  0.00    -0.310 N 
ATOM      8  H   LIG    1       -2.782  -0.178   1.699  0.00  0.00    +0.149 HD
BRANCH   7   9
ATOM      9  C   LIG    1       -4.183  -1.091   0.410  0.00  0.00    +0.139 C 
BRANCH   9  10
ATOM     10  C   LIG    1       -5.276  -0.846   1.415  0.00  0.00    -0.030 A 
ATOM     11  C   LIG    1       -6.048   0.322   1.345  0.00  0.00    +0.005 A 
ATOM     12  C   LIG    1       -7.062   0.559   2.274  0.00  0.00    +0.000 A 
ATOM     13  C   LIG    1       -7.307  -0.362   3.290  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -6.541  -1.523   3.375  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1       -5.527  -1.763   2.446  0.00  0.00    +0.005 A 
ENDBRANCH   9  10
ENDBRANCH   7   9
ENDBRANCH   4   6
ENDBRANCH   1   4
BRANCH   2  16
ATOM     16  C   LIG    1        2.301  -0.143  -1.766  0.00  0.00    +0.105 C 
BRANCH  16  17
ATOM     17  C   LIG    1        3.500  -1.039  -1.453  0.00  0.00    +0.105 C 
BRANCH  17  18
ATOM     18  C   LIG    1        4.380  -0.426  -0.377  0.00  0.00    +0.219 C 
ATOM     19  N   LIG    1        5.460  -1.104   0.101  0.00  0.00    -0.265 N 
ATOM     20  H   LIG    1        5.986  -0.637   0.823  0.00  0.00    +0.157 HD
ATOM     21  O   LIG    1        4.164   0.702   0.077  0.00  0.00    -0.275 OA
BRANCH  19  22
ATOM     22  C   LIG    1        5.943  -2.292  -0.360  0.00  0.00    +0.164 A 
ATOM     23  S   LIG    1        7.348  -2.829   0.449  0.00  0.00    -0.061 S 
ATOM     24  C   LIG    1        7.376  -4.213  -0.564  0.00  0.00    +0.068 A 
ATOM     25  C   LIG    1        6.314  -4.162  -1.441  0.00  0.00    +0.120 A 
ATOM     26  N   LIG    1        5.501  -3.051  -1.329  0.00  0.00    -0.233 NA
ENDBRANCH  19  22
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
BRANCH   1  27
ATOM     27  C   LIG    1        0.093   1.793  -1.722  0.00  0.00    +0.150 C 
BRANCH  27  28
ATOM     28  C   LIG    1        0.512   3.128  -1.173  0.00  0.00    +0.007 A 
ATOM     29  S   LIG    1       -0.499   4.496  -1.397  0.00  0.00    -0.100 S 
ATOM     30  C   LIG    1        0.585   5.519  -0.559  0.00  0.00    +0.045 A 
ATOM     31  C   LIG    1        1.697   4.841  -0.118  0.00  0.00    +0.008 A 
ATOM     32  C   LIG    1        1.656   3.463  -0.473  0.00  0.00    +0.013 A 
ENDBRANCH  27  28
ENDBRANCH   1  27
TORSDOF 10