REMARK  Name = BDB046874
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.005   1.454   2.118  0.00  0.00    -0.311 N 
ATOM      2  H   LIG    1       -1.289   2.424   2.095  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1       -1.911   0.480   1.754  0.00  0.00    +0.246 C 
ATOM      4  O   LIG    1       -1.629  -0.706   1.616  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -3.296   0.949   1.485  0.00  0.00    +0.059 A 
ATOM      6  C   LIG    1       -4.028   0.399   0.412  0.00  0.00    +0.061 A 
ATOM      7  N   LIG    1       -3.422  -0.477  -0.523  0.00  0.00    -0.331 N 
ATOM      8  H   LIG    1       -2.675  -1.013  -0.064  0.00  0.00    +0.147 HD
ATOM      9  C   LIG    1       -4.372  -1.344  -1.242  0.00  0.00    +0.154 C 
ATOM     10  C   LIG    1       -5.624  -0.589  -1.730  0.00  0.00    +0.237 C 
ATOM     11  N   LIG    1       -6.066   0.426  -0.916  0.00  0.00    -0.282 N 
ATOM     12  H   LIG    1       -6.940   0.860  -1.176  0.00  0.00    +0.155 HD
ATOM     13  O   LIG    1       -6.277  -0.911  -2.722  0.00  0.00    -0.273 OA
ATOM     14  C   LIG    1       -3.649  -2.006  -2.408  0.00  0.00    +0.038 C 
ATOM     15  C   LIG    1       -5.327   0.893   0.178  0.00  0.00    +0.055 A 
ATOM     16  C   LIG    1       -5.895   1.866   1.006  0.00  0.00    +0.025 A 
ATOM     17  C   LIG    1       -5.174   2.363   2.090  0.00  0.00    +0.003 A 
ATOM     18  C   LIG    1       -3.879   1.907   2.333  0.00  0.00    +0.015 A 
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  C   LIG    1        0.399   1.165   2.349  0.00  0.00    +0.106 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.288   1.617   1.193  0.00  0.00    +0.037 C 
BRANCH  20  21
ATOM     21  C   LIG    1        1.191   0.761  -0.076  0.00  0.00    +0.106 C 
BRANCH  21  25
ATOM     22  C   LIG    1        5.543   0.509  -0.267  0.00  0.00    +0.122 A 
ATOM     23  C   LIG    1        4.144   0.570  -0.271  0.00  0.00    +0.069 A 
ATOM     24  C   LIG    1        3.339  -0.557  -0.005  0.00  0.00    +0.036 A 
ATOM     25  N   LIG    1        1.946  -0.497   0.007  0.00  0.00    -0.330 N 
ATOM     26  C   LIG    1        1.181  -1.694   0.379  0.00  0.00    +0.105 C 
ATOM     27  C   LIG    1        1.849  -2.958  -0.131  0.00  0.00    +0.024 C 
ATOM     28  C   LIG    1        3.241  -3.052   0.465  0.00  0.00    +0.038 C 
ATOM     29  C   LIG    1        4.012  -1.780   0.218  0.00  0.00    -0.026 A 
ATOM     30  C   LIG    1        5.415  -1.841   0.240  0.00  0.00    +0.009 A 
ATOM     31  C   LIG    1        6.173  -0.701   0.001  0.00  0.00    +0.046 A 
BRANCH  22  33
ATOM     32  C   LIG    1        5.810   2.802  -0.844  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1        6.397   1.554  -0.502  0.00  0.00    -0.495 OA
ENDBRANCH  22  33
ENDBRANCH  21  25
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   1  19
TORSDOF 6