REMARK  Name = BDB047852
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        4.560  -1.215   0.847  0.00  0.00    -0.044 A 
ATOM      2  C   LIG    1        3.819  -2.009  -0.046  0.00  0.00    +0.013 A 
ATOM      3  C   LIG    1        2.662  -1.491  -0.662  0.00  0.00    +0.000 A 
ATOM      4  C   LIG    1        1.733  -2.023  -1.595  0.00  0.00    +0.027 A 
ATOM      5  C   LIG    1        0.788  -1.057  -1.842  0.00  0.00    +0.087 A 
ATOM      6  N   LIG    1        1.089   0.040  -1.069  0.00  0.00    -0.341 N 
ATOM      7  C   LIG    1        2.253  -0.190  -0.356  0.00  0.00    +0.049 A 
ATOM      8  C   LIG    1        2.973   0.616   0.541  0.00  0.00    +0.026 A 
ATOM      9  C   LIG    1        4.122   0.082   1.135  0.00  0.00    +0.006 A 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1        5.801  -1.775   1.509  0.00  0.00    +0.078 C 
BRANCH  10  11
ATOM     11  C   LIG    1        6.930  -2.113   0.525  0.00  0.00    +0.230 C 
BRANCH  11  12
ATOM     12  C   LIG    1        7.803  -3.207   1.147  0.00  0.00    +0.334 C 
ATOM     13  O   LIG    1        7.417  -4.334   1.425  0.00  0.00    -0.248 OA
BRANCH  12  14
ATOM     14  O   LIG    1        9.079  -2.789   1.365  0.00  0.00    -0.479 OA
ATOM     15  H   LIG    1        9.139  -1.854   1.050  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  11  12
BRANCH  11  16
ATOM     16  O   LIG    1        7.804  -0.982   0.301  0.00  0.00    -0.365 OA
BRANCH  16  18
ATOM     17  C   LIG    1        8.453   0.884  -1.033  0.00  0.00    +0.034 C 
ATOM     18  C   LIG    1        7.369  -0.148  -0.775  0.00  0.00    +0.157 C 
ENDBRANCH  16  18
ENDBRANCH  11  16
ENDBRANCH  10  11
ENDBRANCH   1  10
BRANCH   6  19
ATOM     19  C   LIG    1        0.285   1.257  -1.038  0.00  0.00    +0.180 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -1.002   1.037  -0.324  0.00  0.00    +0.102 A 
ATOM     21  C   LIG    1       -1.242   0.634   0.975  0.00  0.00    +0.127 A 
ATOM     22  C   LIG    1       -0.400   0.265   2.127  0.00  0.00    +0.088 C 
ATOM     23  O   LIG    1       -2.594   0.571   1.152  0.00  0.00    -0.440 OA
ATOM     24  C   LIG    1       -3.119   0.944  -0.058  0.00  0.00    +0.228 A 
ATOM     25  N   LIG    1       -2.208   1.245  -0.966  0.00  0.00    -0.212 NA
BRANCH  24  26
ATOM     26  C   LIG    1       -4.575   0.934  -0.175  0.00  0.00    +0.037 A 
ATOM     27  C   LIG    1       -5.176   1.215  -1.410  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1       -6.569   1.188  -1.556  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1       -7.396   0.881  -0.467  0.00  0.00    -0.045 A 
ATOM     30  C   LIG    1       -6.795   0.613   0.772  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1       -5.404   0.636   0.914  0.00  0.00    +0.013 A 
BRANCH  29  32
ATOM     32  C   LIG    1       -8.903   0.849  -0.647  0.00  0.00    +0.013 C 
ATOM     33  C   LIG    1       -9.585   1.946   0.174  0.00  0.00    +0.012 C 
ATOM     34  C   LIG    1       -9.487  -0.526  -0.314  0.00  0.00    +0.012 C 
ENDBRANCH  29  32
ENDBRANCH  24  26
ENDBRANCH  19  20
ENDBRANCH   6  19
TORSDOF 10