REMARK  Name = BDB045649
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.270   0.017   0.194  0.00  0.00    +0.017 A 
ATOM      2  C   LIG    1       -1.174  -0.855   0.217  0.00  0.00    +0.012 A 
ATOM      3  C   LIG    1        0.136  -0.358   0.277  0.00  0.00    +0.009 A 
ATOM      4  C   LIG    1        0.392   1.021   0.322  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1       -0.709   1.890   0.304  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1       -2.017   1.395   0.243  0.00  0.00    +0.012 A 
ENDROOT
BRANCH   1  12
ATOM      7  C   LIG    1       -7.209  -0.297   0.266  0.00  0.00    +0.064 A 
ATOM      8  C   LIG    1       -5.826  -0.551   0.166  0.00  0.00    +0.102 A 
ATOM      9  C   LIG    1       -5.398  -1.836  -0.149  0.00  0.00    +0.067 A 
ATOM     10  N   LIG    1       -4.030  -1.746  -0.168  0.00  0.00    -0.338 N 
ATOM     11  H   LIG    1       -3.401  -2.504  -0.383  0.00  0.00    +0.167 HD
ATOM     12  C   LIG    1       -3.658  -0.455   0.130  0.00  0.00    +0.139 A 
ATOM     13  C   LIG    1       -6.268  -2.905  -0.378  0.00  0.00    +0.028 A 
ATOM     14  C   LIG    1       -7.636  -2.639  -0.277  0.00  0.00    +0.003 A 
ATOM     15  N   LIG    1       -4.736   0.285   0.329  0.00  0.00    -0.227 NA
ATOM     16  C   LIG    1       -8.102  -1.360   0.040  0.00  0.00    +0.015 A 
BRANCH   7  20
ATOM     17  N   LIG    1       -6.842   2.043   0.822  0.00  0.00    -0.325 N 
ATOM     18  H   LIG    1       -5.840   1.869   0.766  0.00  0.00    +0.145 HD
ATOM     19  H   LIG    1       -7.178   2.965   1.060  0.00  0.00    +0.145 HD
ATOM     20  C   LIG    1       -7.744   1.044   0.601  0.00  0.00    +0.244 C 
ATOM     21  O   LIG    1       -8.949   1.252   0.678  0.00  0.00    -0.270 OA
ENDBRANCH   7  20
ENDBRANCH   1  12
BRANCH   4  22
ATOM     22  C   LIG    1        1.766   1.536   0.388  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1        2.751   1.135  -0.525  0.00  0.00    +0.016 A 
ATOM     24  C   LIG    1        4.058   1.635  -0.441  0.00  0.00    -0.015 A 
ATOM     25  C   LIG    1        4.325   2.546   0.574  0.00  0.00    +0.115 A 
ATOM     26  N   LIG    1        3.413   2.966   1.478  0.00  0.00    -0.262 NA
ATOM     27  C   LIG    1        2.165   2.451   1.363  0.00  0.00    +0.119 A 
BRANCH  24  28
ATOM     28  C   LIG    1        5.128   1.221  -1.417  0.00  0.00    +0.121 C 
BRANCH  28  29
ATOM     29  N   LIG    1        5.915   0.037  -1.086  0.00  0.00    -0.298 NA
ATOM     30  C   LIG    1        6.723   0.120   0.125  0.00  0.00    +0.085 C 
ATOM     31  C   LIG    1        7.250  -1.302   0.268  0.00  0.00    +0.017 C 
ATOM     32  C   LIG    1        6.249  -2.179  -0.480  0.00  0.00    +0.017 C 
ATOM     33  C   LIG    1        5.185  -1.220  -0.996  0.00  0.00    +0.085 C 
ENDBRANCH  28  29
ENDBRANCH  24  28
ENDBRANCH   4  22
TORSDOF 5