REMARK  Name = BDB041222
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.329  -2.139  -1.818  0.00  0.00    +0.178 A 
ATOM      2  C   LIG    1       -1.066  -1.146  -0.869  0.00  0.00    +0.165 A 
ATOM      3  N   LIG    1       -2.051  -0.471  -0.245  0.00  0.00    -0.207 NA
ATOM      4  C   LIG    1       -3.311  -0.803  -0.566  0.00  0.00    +0.184 A 
ATOM      5  N   LIG    1       -3.675  -1.741  -1.450  0.00  0.00    -0.231 NA
ATOM      6  C   LIG    1       -2.664  -2.393  -2.057  0.00  0.00    +0.162 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -4.369  -0.083   0.101  0.00  0.00    +0.148 A 
ATOM      8  N   LIG    1       -4.372   1.275   0.295  0.00  0.00    -0.254 N 
ATOM      9  N   LIG    1       -5.454   1.744   0.952  0.00  0.00    -0.175 NA
ATOM     10  C   LIG    1       -6.184   0.647   1.160  0.00  0.00    +0.180 A 
ATOM     11  C   LIG    1       -5.563  -0.510   0.651  0.00  0.00    +0.168 A 
BRANCH   8  12
ATOM     12  C   LIG    1       -3.326   2.218  -0.179  0.00  0.00    +0.108 C 
ATOM     13  C   LIG    1       -3.071   2.465  -1.649  0.00  0.00    +0.029 C 
ATOM     14  C   LIG    1       -3.664   3.552  -0.804  0.00  0.00    +0.029 C 
ENDBRANCH   8  12
BRANCH  11  15
ATOM     15  O   LIG    1       -5.941  -1.810   0.665  0.00  0.00    -0.491 OA
ATOM     16  C   LIG    1       -7.226  -2.038   1.227  0.00  0.00    +0.277 C 
ENDBRANCH  11  15
ENDBRANCH   4   7
BRANCH   1  18
ATOM     17  C   LIG    1       -0.551  -3.694  -3.436  0.00  0.00    +0.277 C 
ATOM     18  O   LIG    1       -0.262  -2.775  -2.389  0.00  0.00    -0.490 OA
ENDBRANCH   1  18
BRANCH   2  19
ATOM     19  N   LIG    1        0.275  -0.781  -0.629  0.00  0.00    -0.322 N 
ATOM     20  H   LIG    1        0.851  -1.621  -0.636  0.00  0.00    +0.148 HD
BRANCH  19  21
ATOM     21  C   LIG    1        0.487   0.032   0.558  0.00  0.00    +0.138 C 
BRANCH  21  22
ATOM     22  C   LIG    1        1.972   0.230   0.760  0.00  0.00    -0.030 A 
ATOM     23  C   LIG    1        2.636  -0.359   1.840  0.00  0.00    +0.006 A 
ATOM     24  C   LIG    1        4.013  -0.175   2.013  0.00  0.00    +0.010 A 
ATOM     25  C   LIG    1        4.773   0.602   1.119  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        4.093   1.175   0.031  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1        2.716   0.995  -0.147  0.00  0.00    +0.006 A 
BRANCH  25  28
ATOM     28  C   LIG    1        6.226   0.785   1.328  0.00  0.00    +0.071 A 
ATOM     29  N   LIG    1        6.869  -0.243   1.943  0.00  0.00    -0.255 NA
ATOM     30  C   LIG    1        8.198  -0.126   2.154  0.00  0.00    +0.111 A 
ATOM     31  C   LIG    1        8.942   0.981   1.788  0.00  0.00    +0.020 A 
ATOM     32  C   LIG    1        8.282   2.033   1.170  0.00  0.00    +0.004 A 
ATOM     33  C   LIG    1        6.910   1.938   0.938  0.00  0.00    +0.028 A 
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 8