REMARK  Name = BDB046590
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.381  -0.306   1.928  0.00  0.00    +0.244 C 
ATOM      2  N   LIG    1       -0.589  -1.222   1.579  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1       -0.498  -1.709   0.699  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        0.237   0.541   2.801  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        4.059  -0.390  -0.297  0.00  0.00    -0.047 A 
ATOM      6  C   LIG    1        3.327  -1.571  -0.115  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1        2.129  -1.562   0.606  0.00  0.00    +0.013 A 
ATOM      8  C   LIG    1        1.647  -0.365   1.148  0.00  0.00    +0.037 A 
ATOM      9  C   LIG    1        2.381   0.814   0.979  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        3.575   0.803   0.255  0.00  0.00    +0.004 A 
BRANCH   5  11
ATOM     11  C   LIG    1        5.362  -0.409  -1.065  0.00  0.00    +0.049 C 
BRANCH  11  12
ATOM     12  C   LIG    1        6.538  -0.988  -0.255  0.00  0.00    +0.102 C 
BRANCH  12  14
ATOM     13  C   LIG    1        7.439   1.275   0.606  0.00  0.00    +0.004 C 
ATOM     14  C   LIG    1        6.974  -0.134   0.950  0.00  0.00    +0.011 C 
ENDBRANCH  12  14
BRANCH  12  15
ATOM     15  C   LIG    1        7.716  -1.238  -1.181  0.00  0.00    +0.308 C 
ATOM     16  O   LIG    1        7.876  -0.704  -2.267  0.00  0.00    -0.251 OA
BRANCH  15  17
ATOM     17  O   LIG    1        8.604  -2.131  -0.684  0.00  0.00    -0.480 OA
ATOM     18  H   LIG    1        8.369  -2.485   0.194  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH  11  12
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   2  19
ATOM     19  C   LIG    1       -1.915  -1.166   2.154  0.00  0.00    +0.139 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.878  -0.488   1.212  0.00  0.00    -0.030 A 
ATOM     21  C   LIG    1       -3.717  -1.241   0.378  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1       -4.590  -0.606  -0.508  0.00  0.00    +0.046 A 
ATOM     23  C   LIG    1       -4.636   0.789  -0.559  0.00  0.00    +0.128 A 
ATOM     24  C   LIG    1       -3.785   1.548   0.243  0.00  0.00    +0.046 A 
ATOM     25  C   LIG    1       -2.914   0.912   1.129  0.00  0.00    +0.009 A 
BRANCH  23  26
ATOM     26  O   LIG    1       -5.446   1.474  -1.435  0.00  0.00    -0.456 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -6.766   1.090  -1.505  0.00  0.00    +0.128 A 
ATOM     28  C   LIG    1       -7.322   0.964  -2.779  0.00  0.00    +0.046 A 
ATOM     29  C   LIG    1       -8.665   0.610  -2.919  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -9.452   0.399  -1.787  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -8.901   0.548  -0.513  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -7.559   0.902  -0.370  0.00  0.00    +0.046 A 
ENDBRANCH  26  27
ENDBRANCH  23  26
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 10