REMARK  Name = BDB046539
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.073  -0.481  -1.681  0.00  0.00    -0.265 N 
ATOM      2  C   LIG    1        1.484  -1.839  -1.559  0.00  0.00    +0.078 A 
ATOM      3  C   LIG    1        0.524  -2.859  -1.616  0.00  0.00    +0.143 A 
ATOM      4  C   LIG    1        0.898  -4.204  -1.559  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1        2.237  -4.553  -1.415  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        3.202  -3.554  -1.336  0.00  0.00    +0.002 A 
ATOM      7  O   LIG    1       -0.818  -2.638  -1.762  0.00  0.00    -0.478 OA
ATOM      8  C   LIG    1       -1.232  -1.330  -1.399  0.00  0.00    +0.262 C 
ATOM      9  C   LIG    1        2.829  -2.208  -1.411  0.00  0.00    +0.027 A 
ATOM     10  C   LIG    1       -0.279  -0.164  -1.690  0.00  0.00    +0.261 C 
ATOM     11  O   LIG    1       -0.710   0.986  -1.836  0.00  0.00    -0.271 OA
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1        2.040   0.608  -1.790  0.00  0.00    +0.114 C 
BRANCH  12  13
ATOM     13  C   LIG    1        2.430   1.161  -0.415  0.00  0.00    +0.019 C 
BRANCH  13  14
ATOM     14  C   LIG    1        3.473   2.268  -0.539  0.00  0.00    +0.002 C 
BRANCH  14  15
ATOM     15  C   LIG    1        3.729   3.077   0.740  0.00  0.00    +0.006 C 
BRANCH  15  17
ATOM     16  C   LIG    1        5.513   1.436   1.572  0.00  0.00    +0.010 C 
ATOM     17  C   LIG    1        4.364   2.373   1.973  0.00  0.00    -0.038 C 
ATOM     18  C   LIG    1        3.318   1.590   2.786  0.00  0.00    +0.010 C 
ATOM     19  C   LIG    1        4.934   3.471   2.899  0.00  0.00    +0.010 C 
ENDBRANCH  15  17
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   1  12
BRANCH   8  20
ATOM     20  C   LIG    1       -1.605  -1.305   0.092  0.00  0.00    +0.095 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.929  -2.009   0.383  0.00  0.00    +0.233 C 
BRANCH  21  22
ATOM     22  O   LIG    1       -3.966  -1.384  -0.382  0.00  0.00    -0.492 OA
BRANCH  22  23
ATOM     23  C   LIG    1       -5.131  -1.119   0.286  0.00  0.00    +0.124 A 
ATOM     24  C   LIG    1       -5.807   0.066  -0.058  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1       -7.017   0.369   0.587  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -7.546  -0.493   1.548  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -6.883  -1.677   1.862  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1       -5.682  -1.994   1.227  0.00  0.00    +0.046 A 
BRANCH  24  29
ATOM     29  C   LIG    1       -5.292   0.985  -1.145  0.00  0.00    +0.159 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -3.877   1.469  -0.940  0.00  0.00    +0.309 C 
ATOM     31  O   LIG    1       -3.331   1.733   0.119  0.00  0.00    -0.251 OA
BRANCH  30  32
ATOM     32  O   LIG    1       -3.226   1.609  -2.117  0.00  0.00    -0.480 OA
ATOM     33  H   LIG    1       -2.270   1.742  -1.887  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  29  30
ENDBRANCH  24  29
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   8  20
TORSDOF 12