REMARK  Name = BDB047313
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.123  -0.997  -0.615  0.00  0.00    -0.004 A 
ATOM      2  C   LIG    1       -1.283   0.240   0.071  0.00  0.00    +0.132 A 
ATOM      3  C   LIG    1       -2.415   0.499   0.879  0.00  0.00    +0.040 A 
ATOM      4  C   LIG    1       -3.303  -0.552   1.056  0.00  0.00    +0.175 A 
ATOM      5  C   LIG    1       -3.104  -1.776   0.457  0.00  0.00    +0.087 A 
ATOM      6  C   LIG    1       -4.237  -2.595   0.827  0.00  0.00    +0.290 A 
ATOM      7  N   LIG    1       -4.960  -1.864   1.757  0.00  0.00    -0.173 N 
ATOM      8  C   LIG    1       -6.402  -1.905   1.748  0.00  0.00    +0.195 C 
ATOM      9  O   LIG    1       -4.484  -3.687   0.349  0.00  0.00    -0.264 OA
ATOM     10  O   LIG    1       -4.463  -0.517   1.789  0.00  0.00    -0.374 OA
ATOM     11  C   LIG    1       -2.047  -2.031  -0.389  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1       -0.016  -1.232  -1.622  0.00  0.00    +0.038 C 
BRANCH  12  14
ATOM     13  C   LIG    1       -1.135  -0.138  -3.632  0.00  0.00    +0.004 C 
ATOM     14  C   LIG    1       -0.515  -1.407  -3.062  0.00  0.00    +0.001 C 
ENDBRANCH  12  14
ENDBRANCH   1  12
BRANCH   2  15
ATOM     15  O   LIG    1       -0.344   1.224  -0.137  0.00  0.00    -0.472 OA
BRANCH  15  16
ATOM     16  C   LIG    1        0.564   1.364   0.971  0.00  0.00    +0.311 C 
BRANCH  16  17
ATOM     17  C   LIG    1        1.866   0.636   0.670  0.00  0.00    +0.004 A 
ATOM     18  C   LIG    1        2.745   1.105  -0.317  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1        3.939   0.431  -0.582  0.00  0.00    +0.004 A 
ATOM     20  C   LIG    1        4.280  -0.730   0.125  0.00  0.00    -0.045 A 
ATOM     21  C   LIG    1        3.394  -1.204   1.102  0.00  0.00    +0.004 A 
ATOM     22  C   LIG    1        2.199  -0.531   1.371  0.00  0.00    +0.008 A 
BRANCH  20  23
ATOM     23  C   LIG    1        5.569  -1.485  -0.155  0.00  0.00    +0.013 C 
ATOM     24  C   LIG    1        5.589  -2.045  -1.580  0.00  0.00    +0.012 C 
ATOM     25  C   LIG    1        6.801  -0.616   0.108  0.00  0.00    +0.012 C 
ENDBRANCH  20  23
ENDBRANCH  16  17
BRANCH  16  26
ATOM     26  C   LIG    1        0.801   2.860   1.288  0.00  0.00    +0.351 C 
ATOM     27  O   LIG    1        0.124   3.784   0.857  0.00  0.00    -0.246 OA
BRANCH  26  28
ATOM     28  O   LIG    1        1.818   3.095   2.162  0.00  0.00    -0.478 OA
ATOM     29  H   LIG    1        2.338   2.302   2.401  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  16  26
ENDBRANCH  15  16
ENDBRANCH   2  15
BRANCH   3  30
ATOM     30  C   LIG    1       -2.725   1.853   1.469  0.00  0.00    +0.042 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -3.253   2.827   0.413  0.00  0.00    +0.001 C 
ATOM     32  C   LIG    1       -3.589   4.178   1.024  0.00  0.00    +0.004 C 
ENDBRANCH  30  31
ENDBRANCH   3  30
TORSDOF 10