REMARK  Name = BDB046542
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.512  -1.353   0.103  0.00  0.00    -0.265 N 
ATOM      2  C   LIG    1       -1.557  -0.446   1.203  0.00  0.00    +0.078 A 
ATOM      3  C   LIG    1       -0.503   0.466   1.376  0.00  0.00    +0.143 A 
ATOM      4  C   LIG    1       -0.530   1.426   2.391  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1       -1.600   1.467   3.279  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1       -2.640   0.553   3.143  0.00  0.00    +0.002 A 
ATOM      7  O   LIG    1        0.582   0.521   0.542  0.00  0.00    -0.478 OA
ATOM      8  C   LIG    1        0.873  -0.746  -0.033  0.00  0.00    +0.262 C 
ATOM      9  C   LIG    1       -2.621  -0.394   2.111  0.00  0.00    +0.027 A 
ATOM     10  C   LIG    1       -0.339  -1.459  -0.650  0.00  0.00    +0.261 C 
ATOM     11  O   LIG    1       -0.253  -2.143  -1.671  0.00  0.00    -0.271 OA
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1       -2.685  -2.095  -0.357  0.00  0.00    +0.114 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -3.391  -1.442  -1.556  0.00  0.00    +0.019 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -4.160  -0.154  -1.243  0.00  0.00    +0.002 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -5.449  -0.406  -0.453  0.00  0.00    +0.003 C 
BRANCH  15  17
ATOM     16  C   LIG    1       -7.646   0.493   0.372  0.00  0.00    +0.007 C 
ATOM     17  C   LIG    1       -6.298   0.864  -0.252  0.00  0.00    -0.017 C 
ATOM     18  C   LIG    1       -5.596   1.904   0.622  0.00  0.00    +0.007 C 
ENDBRANCH  15  17
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   1  12
BRANCH   8  19
ATOM     19  C   LIG    1        1.978  -0.556  -1.076  0.00  0.00    +0.095 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.244   0.038  -0.465  0.00  0.00    +0.233 C 
BRANCH  20  21
ATOM     21  O   LIG    1        4.238   0.162  -1.494  0.00  0.00    -0.492 OA
BRANCH  21  22
ATOM     22  C   LIG    1        5.394  -0.500  -1.173  0.00  0.00    +0.124 A 
ATOM     23  C   LIG    1        6.558   0.244  -0.934  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1        7.742  -0.443  -0.624  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1        7.764  -1.839  -0.585  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        6.606  -2.565  -0.859  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1        5.421  -1.896  -1.161  0.00  0.00    +0.046 A 
BRANCH  23  28
ATOM     28  C   LIG    1        6.545   1.752  -0.985  0.00  0.00    +0.159 C 
BRANCH  28  29
ATOM     29  C   LIG    1        5.909   2.398   0.220  0.00  0.00    +0.309 C 
ATOM     30  O   LIG    1        5.494   1.870   1.238  0.00  0.00    -0.251 OA
BRANCH  29  31
ATOM     31  O   LIG    1        5.843   3.743   0.090  0.00  0.00    -0.480 OA
ATOM     32  H   LIG    1        5.415   4.035   0.923  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  23  28
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   8  19
TORSDOF 12