REMARK  Name = BDB054121
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.805  -0.524   0.098  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        0.103   0.382   0.616  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1        0.122   0.503   1.623  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -0.790  -0.854  -1.083  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        1.145   0.992  -0.196  0.00  0.00    +0.087 C 
ATOM      6  C   LIG    1        2.291  -0.006  -0.515  0.00  0.00    +0.107 C 
ATOM      7  N   LIG    1        3.609   0.625  -0.731  0.00  0.00    -0.296 NA
ATOM      8  C   LIG    1        3.464   1.945  -1.348  0.00  0.00    +0.085 C 
ATOM      9  C   LIG    1        2.776   2.908  -0.371  0.00  0.00    +0.017 C 
ATOM     10  C   LIG    1        1.695   2.243   0.485  0.00  0.00    +0.025 C 
BRANCH   7  11
ATOM     11  C   LIG    1        4.480  -0.271  -1.509  0.00  0.00    +0.119 C 
BRANCH  11  12
ATOM     12  C   LIG    1        5.938   0.140  -1.491  0.00  0.00    -0.033 A 
ATOM     13  C   LIG    1        6.643   0.320  -2.690  0.00  0.00    +0.005 A 
ATOM     14  C   LIG    1        7.992   0.681  -2.671  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1        8.651   0.862  -1.456  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1        7.963   0.681  -0.258  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1        6.615   0.320  -0.275  0.00  0.00    +0.005 A 
ENDBRANCH  11  12
ENDBRANCH   7  11
ENDBRANCH   2   5
BRANCH   1  18
ATOM     18  C   LIG    1       -1.732  -1.158   1.175  0.00  0.00    +0.162 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -3.009  -1.843   0.622  0.00  0.00    +0.018 C 
ATOM     20  C   LIG    1       -2.661  -3.129  -0.163  0.00  0.00    +0.006 C 
ATOM     21  C   LIG    1       -3.906  -3.831  -0.702  0.00  0.00    +0.000 C 
ATOM     22  C   LIG    1       -4.896  -4.153   0.409  0.00  0.00    +0.000 C 
ATOM     23  C   LIG    1       -5.251  -2.907   1.210  0.00  0.00    +0.000 C 
ATOM     24  C   LIG    1       -4.004  -2.207   1.746  0.00  0.00    +0.006 C 
ENDBRANCH  18  19
BRANCH  18  26
ATOM     25  C   LIG    1       -2.675   0.969   2.274  0.00  0.00    +0.230 C 
ATOM     26  N   LIG    1       -1.960  -0.196   2.266  0.00  0.00    -0.302 N 
ATOM     27  H   LIG    1       -1.774  -0.519   3.208  0.00  0.00    +0.150 HD
ATOM     28  O   LIG    1       -2.857   1.513   3.368  0.00  0.00    -0.274 OA
BRANCH  25  29
ATOM     29  C   LIG    1       -3.242   1.564   0.964  0.00  0.00    +0.137 C 
ATOM     30  C   LIG    1       -3.002   3.075   0.970  0.00  0.00    +0.034 C 
BRANCH  29  32
ATOM     31  C   LIG    1       -5.301   1.564  -0.356  0.00  0.00    +0.101 C 
ATOM     32  N   LIG    1       -4.675   1.214   0.908  0.00  0.00    -0.309 NA
ATOM     33  H   LIG    1       -5.157   1.682   1.679  0.00  0.00    +0.122 HD
ENDBRANCH  29  32
ENDBRANCH  25  29
ENDBRANCH  18  26
ENDBRANCH   1  18
TORSDOF 8