REMARK  Name = BDB039454
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.420   0.837  -1.102  0.00  0.00    +0.001 A 
ATOM      2  C   LIG    1        1.099   0.218  -0.029  0.00  0.00    +0.016 A 
ATOM      3  C   LIG    1        2.486   0.214  -0.016  0.00  0.00    -0.017 A 
ATOM      4  C   LIG    1        3.428  -0.373   0.981  0.00  0.00    +0.144 C 
ATOM      5  N   LIG    1        4.730   0.033   0.471  0.00  0.00    -0.282 N 
ATOM      6  C   LIG    1        4.632   0.642  -0.771  0.00  0.00    +0.248 C 
ATOM      7  O   LIG    1        5.528   0.971  -1.525  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1        3.201   0.810  -1.050  0.00  0.00    +0.042 A 
ATOM      9  C   LIG    1        2.587   1.430  -2.117  0.00  0.00    +0.014 A 
ATOM     10  C   LIG    1        1.189   1.444  -2.131  0.00  0.00    +0.011 A 
ENDROOT
BRANCH   1  15
ATOM     11  N   LIG    1       -5.073   1.532  -1.440  0.00  0.00    -0.345 N 
ATOM     12  C   LIG    1       -3.788   1.035  -1.286  0.00  0.00    +0.072 A 
ATOM     13  C   LIG    1       -2.934   2.095  -1.619  0.00  0.00    +0.090 A 
ATOM     14  N   LIG    1       -1.584   2.034  -1.574  0.00  0.00    -0.245 NA
ATOM     15  C   LIG    1       -1.056   0.869  -1.164  0.00  0.00    +0.072 A 
ATOM     16  C   LIG    1       -1.833  -0.242  -0.835  0.00  0.00    +0.035 A 
ATOM     17  C   LIG    1       -3.714   3.204  -2.008  0.00  0.00    +0.047 A 
ATOM     18  C   LIG    1       -3.242  -0.208  -0.895  0.00  0.00    -0.006 A 
ATOM     19  C   LIG    1       -5.030   2.832  -1.900  0.00  0.00    +0.088 A 
BRANCH  11  21
ATOM     20  C   LIG    1       -6.883   1.219   0.213  0.00  0.00    +0.027 C 
ATOM     21  C   LIG    1       -6.337   0.871  -1.161  0.00  0.00    +0.118 C 
ENDBRANCH  11  21
BRANCH  18  22
ATOM     22  C   LIG    1       -4.000  -1.476  -0.560  0.00  0.00    +0.121 C 
BRANCH  22  23
ATOM     23  N   LIG    1       -4.724  -1.373   0.708  0.00  0.00    -0.298 NA
ATOM     24  C   LIG    1       -5.343  -2.676   1.065  0.00  0.00    +0.086 C 
ATOM     25  C   LIG    1       -4.906  -2.403   2.517  0.00  0.00    +0.031 C 
ATOM     26  C   LIG    1       -3.812  -1.532   1.871  0.00  0.00    +0.086 C 
ENDBRANCH  22  23
ENDBRANCH  18  22
ENDBRANCH   1  15
BRANCH   5  27
ATOM     27  C   LIG    1        5.964  -0.513   1.025  0.00  0.00    +0.163 C 
ATOM     28  C   LIG    1        6.347  -1.831   0.335  0.00  0.00    +0.240 C 
ATOM     29  O   LIG    1        5.522  -2.627  -0.113  0.00  0.00    -0.273 OA
ATOM     30  N   LIG    1        7.685  -2.152   0.348  0.00  0.00    -0.255 N 
ATOM     31  H   LIG    1        7.931  -3.037  -0.075  0.00  0.00    +0.158 HD
ATOM     32  C   LIG    1        8.706  -1.484   0.976  0.00  0.00    +0.219 C 
ATOM     33  O   LIG    1        9.832  -1.968   1.042  0.00  0.00    -0.275 OA
ATOM     34  C   LIG    1        8.348  -0.183   1.656  0.00  0.00    +0.098 C 
ATOM     35  C   LIG    1        7.138   0.467   1.003  0.00  0.00    +0.041 C 
ENDBRANCH   5  27
TORSDOF 5