REMARK  Name = BDB039139
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        6.100   1.185   1.068  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1        5.171   0.678   0.178  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1        3.738   0.844   0.413  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1        2.849   0.068  -0.525  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        3.376  -0.734  -1.563  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        2.527  -1.463  -2.406  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1        1.137  -1.407  -2.269  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        0.621  -0.597  -1.251  0.00  0.00    +0.071 A 
ATOM      9  N   LIG    1       -0.658  -0.312  -0.809  0.00  0.00    -0.309 N 
ATOM     10  C   LIG    1       -0.552   0.610   0.218  0.00  0.00    +0.200 A 
ATOM     11  N   LIG    1        0.705   0.845   0.507  0.00  0.00    -0.214 NA
ATOM     12  C   LIG    1        4.872  -0.849  -1.727  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        1.446   0.129  -0.396  0.00  0.00    +0.096 A 
ATOM     14  C   LIG    1        5.589   0.383  -1.183  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1        7.303   1.249   0.843  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  N   LIG    1       -1.642   1.150   0.830  0.00  0.00    -0.300 N 
ATOM     17  C   LIG    1       -1.430   1.669   2.195  0.00  0.00    +0.122 C 
ATOM     18  C   LIG    1       -2.612   2.610   2.405  0.00  0.00    +0.116 C 
ATOM     19  C   LIG    1       -2.699   3.283   1.042  0.00  0.00    +0.035 C 
ATOM     20  C   LIG    1       -2.405   2.149   0.062  0.00  0.00    +0.109 C 
BRANCH  18  21
ATOM     21  C   LIG    1       -2.365   3.569   3.539  0.00  0.00    +0.309 C 
ATOM     22  O   LIG    1       -1.435   3.501   4.326  0.00  0.00    -0.251 OA
BRANCH  21  23
ATOM     23  O   LIG    1       -3.327   4.515   3.655  0.00  0.00    -0.480 OA
ATOM     24  H   LIG    1       -4.054   4.440   3.009  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  18  21
ENDBRANCH  10  16
BRANCH   1  26
ATOM     25  C   LIG    1        6.455   2.136   3.181  0.00  0.00    +0.282 C 
ATOM     26  O   LIG    1        5.530   1.609   2.229  0.00  0.00    -0.454 OA
ENDBRANCH   1  26
BRANCH   9  27
ATOM     27  C   LIG    1       -1.902  -0.934  -1.268  0.00  0.00    +0.092 C 
ATOM     28  C   LIG    1       -2.230  -0.530  -2.709  0.00  0.00    +0.031 C 
BRANCH  27  29
ATOM     29  C   LIG    1       -1.893  -2.460  -1.043  0.00  0.00    +0.060 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -3.272  -3.076  -1.108  0.00  0.00    -0.045 A 
ATOM     31  C   LIG    1       -3.696  -3.763  -2.253  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -4.976  -4.317  -2.311  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -5.842  -4.191  -1.226  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -5.429  -3.511  -0.082  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1       -4.151  -2.956  -0.022  0.00  0.00    +0.004 A 
ENDBRANCH  29  30
ENDBRANCH  27  29
ENDBRANCH   9  27
TORSDOF 7