REMARK  Name = BDB057042
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.064  -0.459   0.673  0.00  0.00    -0.278 N 
ATOM      2  C   LIG    1       -2.274  -1.102   0.993  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -3.331  -0.751   0.179  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1       -3.236   0.134  -0.296  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -2.351  -1.888   1.934  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1   9
ATOM      6  N   LIG    1        3.018  -0.978   1.740  0.00  0.00    -0.181 NA
ATOM      7  C   LIG    1        2.272  -1.716   0.700  0.00  0.00    +0.111 C 
ATOM      8  C   LIG    1        0.850  -2.003   1.167  0.00  0.00    +0.039 C 
ATOM      9  C   LIG    1        0.090  -0.724   1.564  0.00  0.00    +0.080 C 
ATOM     10  C   LIG    1        1.019   0.484   1.745  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1        2.285   0.072   2.482  0.00  0.00    +0.111 C 
BRANCH   6  12
ATOM     12  S   LIG    1        4.691  -0.800   1.543  0.00  0.00    +0.032 S 
ATOM     13  O   LIG    1        5.199  -2.040   0.997  0.00  0.00    -0.158 OA
ATOM     14  O   LIG    1        5.216  -0.241   2.771  0.00  0.00    -0.158 OA
BRANCH  12  15
ATOM     15  C   LIG    1        4.777   0.457   0.266  0.00  0.00    +0.185 C 
BRANCH  15  16
ATOM     16  C   LIG    1        6.188   0.998   0.048  0.00  0.00    +0.024 C 
BRANCH  16  18
ATOM     17  C   LIG    1        8.470   0.637  -0.957  0.00  0.00    +0.004 C 
ATOM     18  C   LIG    1        7.129  -0.001  -0.626  0.00  0.00    -0.002 C 
ENDBRANCH  16  18
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   6  12
ENDBRANCH   1   9
BRANCH   3  19
ATOM     19  C   LIG    1       -4.620  -1.320   0.153  0.00  0.00    +0.035 A 
ATOM     20  C   LIG    1       -5.601  -0.649  -0.590  0.00  0.00    +0.035 A 
ATOM     21  C   LIG    1       -6.910  -1.153  -0.689  0.00  0.00    +0.057 A 
ATOM     22  C   LIG    1       -7.230  -2.342  -0.023  0.00  0.00    +0.012 A 
ATOM     23  C   LIG    1       -6.257  -3.020   0.709  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -4.957  -2.513   0.792  0.00  0.00    +0.023 A 
BRANCH  21  25
ATOM     25  C   LIG    1       -7.956  -0.400  -1.471  0.00  0.00    +0.417 C 
ATOM     26  F   LIG    1       -8.550   0.579  -0.734  0.00  0.00    -0.166 F 
ATOM     27  F   LIG    1       -7.448   0.221  -2.573  0.00  0.00    -0.166 F 
ATOM     28  F   LIG    1       -8.966  -1.193  -1.926  0.00  0.00    -0.166 F 
ENDBRANCH  21  25
ENDBRANCH   3  19
BRANCH   1  29
ATOM     29  C   LIG    1       -0.803   0.047  -0.680  0.00  0.00    +0.144 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -1.235   1.478  -0.926  0.00  0.00    -0.030 A 
ATOM     31  C   LIG    1       -1.603   2.355   0.105  0.00  0.00    +0.005 A 
ATOM     32  C   LIG    1       -1.993   3.665  -0.179  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -2.016   4.119  -1.496  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -1.646   3.263  -2.530  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1       -1.256   1.953  -2.247  0.00  0.00    +0.005 A 
ENDBRANCH  29  30
ENDBRANCH   1  29
TORSDOF 9