REMARK  Name = BDB044954
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.708   3.040   0.088  0.00  0.00    +0.164 A 
ATOM      2  C   LIG    1       -3.392   3.404   0.410  0.00  0.00    +0.162 A 
ATOM      3  C   LIG    1       -2.405   2.418   0.436  0.00  0.00    +0.062 A 
ATOM      4  C   LIG    1       -2.717   1.065   0.147  0.00  0.00    +0.044 A 
ATOM      5  C   LIG    1       -4.030   0.707  -0.149  0.00  0.00    +0.082 A 
ATOM      6  N   LIG    1       -4.396  -0.551  -0.405  0.00  0.00    -0.214 NA
ATOM      7  C   LIG    1       -3.462  -1.511  -0.361  0.00  0.00    +0.220 A 
ATOM      8  N   LIG    1       -2.174  -1.261  -0.100  0.00  0.00    -0.199 NA
ATOM      9  C   LIG    1       -1.796   0.006   0.137  0.00  0.00    +0.132 A 
ATOM     10  C   LIG    1       -5.004   1.698  -0.180  0.00  0.00    +0.078 A 
ENDROOT
BRANCH   7  11
ATOM     11  N   LIG    1       -3.840  -2.802  -0.627  0.00  0.00    -0.300 N 
ATOM     12  C   LIG    1       -5.245  -3.161  -0.637  0.00  0.00    +0.108 C 
ATOM     13  C   LIG    1       -5.201  -4.681  -0.761  0.00  0.00    +0.020 C 
ATOM     14  C   LIG    1       -3.976  -5.047   0.064  0.00  0.00    +0.020 C 
ATOM     15  C   LIG    1       -2.990  -3.911  -0.222  0.00  0.00    +0.108 C 
ENDBRANCH   7  11
BRANCH   1  17
ATOM     16  C   LIG    1       -6.971   3.727  -0.261  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1       -5.630   4.057   0.071  0.00  0.00    -0.491 OA
ENDBRANCH   1  17
BRANCH   2  18
ATOM     18  O   LIG    1       -3.173   4.732   0.672  0.00  0.00    -0.491 OA
ATOM     19  C   LIG    1       -1.881   5.113   1.121  0.00  0.00    +0.277 C 
ENDBRANCH   2  18
BRANCH   9  20
ATOM     20  N   LIG    1       -0.428   0.279   0.394  0.00  0.00    -0.328 N 
ATOM     21  H   LIG    1       -0.128   0.976  -0.282  0.00  0.00    +0.147 HD
BRANCH  20  22
ATOM     22  C   LIG    1        0.437  -0.900   0.376  0.00  0.00    +0.103 C 
BRANCH  22  23
ATOM     23  C   LIG    1        1.872  -0.510   0.747  0.00  0.00    +0.019 C 
BRANCH  23  24
ATOM     24  C   LIG    1        2.586   0.267  -0.365  0.00  0.00    +0.003 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.002   0.715   0.015  0.00  0.00    +0.015 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.988  -0.450   0.175  0.00  0.00    +0.084 C 
BRANCH  26  27
ATOM     27  N   LIG    1        6.332   0.011   0.535  0.00  0.00    -0.302 NA
ATOM     28  C   LIG    1        7.012   0.746  -0.535  0.00  0.00    +0.084 C 
ATOM     29  C   LIG    1        8.477   0.716  -0.119  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1        8.597  -0.453   0.852  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1        7.226  -1.108   0.845  0.00  0.00    +0.084 C 
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  20  22
ENDBRANCH   9  20
TORSDOF 10