REMARK  Name = BDB046472
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.071  -1.496  -0.679  0.00  0.00    +0.077 C 
ENDROOT
BRANCH   1   7
ATOM      2  N   LIG    1       -2.138  -1.863   0.411  0.00  0.00    -0.279 N 
ATOM      3  C   LIG    1       -3.451  -1.551   0.149  0.00  0.00    +0.347 A 
ATOM      4  O   LIG    1       -4.418  -1.775   0.860  0.00  0.00    -0.245 OA
ATOM      5  N   LIG    1       -3.435  -0.911  -1.089  0.00  0.00    -0.213 N 
ATOM      6  N   LIG    1       -2.146  -0.795  -1.549  0.00  0.00    -0.154 NA
ATOM      7  C   LIG    1       -1.429  -1.372  -0.627  0.00  0.00    +0.134 A 
BRANCH   2   8
ATOM      8  C   LIG    1       -1.692  -2.528   1.621  0.00  0.00    +0.128 C 
BRANCH   8  10
ATOM      9  C   LIG    1       -1.238  -4.810   0.585  0.00  0.00    +0.005 C 
ATOM     10  C   LIG    1       -2.013  -4.024   1.632  0.00  0.00    +0.018 C 
ENDBRANCH   8  10
ENDBRANCH   2   8
BRANCH   5  11
ATOM     11  C   LIG    1       -4.561  -0.307  -1.764  0.00  0.00    +0.152 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -4.584   1.227  -1.631  0.00  0.00    +0.011 C 
ATOM     13  C   LIG    1       -5.691   1.839  -2.515  0.00  0.00    +0.005 C 
ATOM     14  C   LIG    1       -6.962   2.135  -1.728  0.00  0.00    +0.000 C 
ATOM     15  C   LIG    1       -6.710   3.133  -0.596  0.00  0.00    +0.000 C 
ATOM     16  C   LIG    1       -5.292   3.062  -0.029  0.00  0.00    +0.000 C 
ATOM     17  C   LIG    1       -4.708   1.661  -0.156  0.00  0.00    +0.005 C 
ENDBRANCH  11  12
ENDBRANCH   5  11
ENDBRANCH   1   7
BRANCH   1  18
ATOM     18  C   LIG    1        0.687  -0.858  -1.924  0.00  0.00    +0.012 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.195  -1.104  -2.037  0.00  0.00    +0.035 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.998  -0.515  -0.903  0.00  0.00    -0.047 A 
ATOM     21  C   LIG    1        3.106   0.875  -0.754  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1        3.839   1.418   0.302  0.00  0.00    +0.046 A 
ATOM     23  C   LIG    1        4.492   0.576   1.199  0.00  0.00    +0.122 A 
ATOM     24  C   LIG    1        4.363  -0.804   1.086  0.00  0.00    +0.046 A 
ATOM     25  C   LIG    1        3.630  -1.349   0.030  0.00  0.00    +0.007 A 
BRANCH  23  26
ATOM     26  O   LIG    1        5.163   1.131   2.249  0.00  0.00    -0.475 OA
BRANCH  26  27
ATOM     27  C   LIG    1        6.594   1.266   2.098  0.00  0.00    +0.200 C 
ATOM     28  C   LIG    1        7.294  -0.039   2.499  0.00  0.00    +0.067 C 
ATOM     29  C   LIG    1        7.075   1.734   0.715  0.00  0.00    +0.067 C 
BRANCH  27  30
ATOM     30  C   LIG    1        6.984   2.359   3.105  0.00  0.00    +0.348 C 
ATOM     31  O   LIG    1        7.840   2.287   3.975  0.00  0.00    -0.247 OA
BRANCH  30  32
ATOM     32  O   LIG    1        6.292   3.511   2.954  0.00  0.00    -0.478 OA
ATOM     33  H   LIG    1        6.625   4.085   3.674  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  27  30
ENDBRANCH  26  27
ENDBRANCH  23  26
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 12