REMARK  Name = BDB046413
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.769   0.527   0.754  0.00  0.00    -0.005 A 
ATOM      2  C   LIG    1       -0.230   0.627  -0.551  0.00  0.00    +0.132 A 
ATOM      3  C   LIG    1       -1.039   0.516  -1.713  0.00  0.00    +0.040 A 
ATOM      4  C   LIG    1       -2.390   0.234  -1.455  0.00  0.00    +0.174 A 
ATOM      5  C   LIG    1       -2.949   0.064  -0.203  0.00  0.00    +0.045 A 
ATOM      6  C   LIG    1       -4.318  -0.204  -0.462  0.00  0.00    +0.091 A 
ATOM      7  N   LIG    1       -4.578  -0.190  -1.775  0.00  0.00    -0.082 NA
ATOM      8  O   LIG    1       -3.374   0.100  -2.390  0.00  0.00    -0.354 OA
ATOM      9  C   LIG    1       -2.135   0.215   0.925  0.00  0.00    +0.020 A 
ENDROOT
BRANCH   6  10
ATOM     10  C   LIG    1       -5.411  -0.464   0.515  0.00  0.00    +0.056 C 
ATOM     11  C   LIG    1       -6.054   0.819   1.019  0.00  0.00    +0.010 C 
ENDBRANCH   6  10
BRANCH   1  12
ATOM     12  C   LIG    1        0.031   0.810   2.009  0.00  0.00    +0.038 C 
BRANCH  12  14
ATOM     13  C   LIG    1        1.119  -0.137   4.075  0.00  0.00    +0.004 C 
ATOM     14  C   LIG    1        0.304  -0.452   2.830  0.00  0.00    +0.001 C 
ENDBRANCH  12  14
ENDBRANCH   1  12
BRANCH   2  15
ATOM     15  O   LIG    1        1.100   0.958  -0.712  0.00  0.00    -0.472 OA
BRANCH  15  16
ATOM     16  C   LIG    1        1.984  -0.176  -0.600  0.00  0.00    +0.311 C 
BRANCH  16  17
ATOM     17  C   LIG    1        3.077   0.113   0.426  0.00  0.00    +0.004 A 
ATOM     18  C   LIG    1        3.621   1.401   0.569  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1        4.643   1.642   1.487  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1        5.146   0.600   2.263  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1        4.630  -0.686   2.119  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1        3.605  -0.930   1.204  0.00  0.00    +0.008 A 
ENDBRANCH  16  17
BRANCH  16  23
ATOM     23  C   LIG    1        2.666  -0.484  -1.943  0.00  0.00    +0.351 C 
ATOM     24  O   LIG    1        2.868   0.278  -2.876  0.00  0.00    -0.246 OA
BRANCH  23  25
ATOM     25  O   LIG    1        3.094  -1.768  -2.031  0.00  0.00    -0.478 OA
ATOM     26  H   LIG    1        3.535  -1.801  -2.906  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  16  23
ENDBRANCH  15  16
ENDBRANCH   2  15
BRANCH   3  27
ATOM     27  C   LIG    1       -0.539   0.794  -3.109  0.00  0.00    +0.042 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -0.812  -0.303  -4.147  0.00  0.00    +0.001 C 
ATOM     29  C   LIG    1       -0.147  -1.635  -3.837  0.00  0.00    +0.004 C 
ENDBRANCH  27  28
ENDBRANCH   3  27
TORSDOF 10