REMARK  Name = BDB054388
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.398   0.894   0.960  0.00  0.00    +0.215 A 
ATOM      2  N   LIG    1       -2.058  -0.298   0.823  0.00  0.00    -0.198 N 
ATOM      3  N   LIG    1       -1.205  -1.285   0.450  0.00  0.00    -0.129 NA
ATOM      4  C   LIG    1       -0.050  -0.619   0.349  0.00  0.00    +0.240 A 
ATOM      5  N   LIG    1       -0.139   0.710   0.662  0.00  0.00    -0.180 NA
ENDROOT
BRANCH   1   6
ATOM      6  N   LIG    1       -1.966   2.049   1.350  0.00  0.00    -0.328 N 
ATOM      7  H   LIG    1       -2.951   2.245   1.192  0.00  0.00    +0.145 HD
ATOM      8  H   LIG    1       -1.387   2.877   1.231  0.00  0.00    +0.145 HD
ENDBRANCH   1   6
BRANCH   4   9
ATOM      9  N   LIG    1        1.101  -1.212  -0.018  0.00  0.00    -0.282 N 
ATOM     10  H   LIG    1        0.998  -2.199  -0.215  0.00  0.00    +0.155 HD
BRANCH   9  11
ATOM     11  C   LIG    1        2.406  -0.731  -0.228  0.00  0.00    +0.034 A 
ATOM     12  C   LIG    1        3.414  -1.655  -0.562  0.00  0.00    +0.025 A 
ATOM     13  C   LIG    1        4.737  -1.251  -0.768  0.00  0.00    +0.030 A 
ATOM     14  C   LIG    1        5.069   0.096  -0.630  0.00  0.00    +0.105 A 
ATOM     15  C   LIG    1        4.090   1.036  -0.311  0.00  0.00    +0.030 A 
ATOM     16  C   LIG    1        2.771   0.616  -0.106  0.00  0.00    +0.025 A 
BRANCH  14  17
ATOM     17  S   LIG    1        6.743   0.615  -0.887  0.00  0.00    +0.056 S 
ATOM     18  O   LIG    1        6.751   2.035  -1.152  0.00  0.00    -0.153 OA
ATOM     19  O   LIG    1        7.393  -0.341  -1.751  0.00  0.00    -0.153 OA
BRANCH  17  20
ATOM     20  N   LIG    1        7.388   0.438   0.659  0.00  0.00    -0.204 NA
ATOM     21  H   LIG    1        6.760  -0.044   1.302  0.00  0.00    +0.144 HD
ATOM     22  H   LIG    1        7.655   1.359   1.010  0.00  0.00    +0.144 HD
ENDBRANCH  17  20
ENDBRANCH  14  17
ENDBRANCH   9  11
ENDBRANCH   4   9
BRANCH   2  23
ATOM     23  C   LIG    1       -3.461  -0.600   1.089  0.00  0.00    +0.274 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.322  -0.296  -0.103  0.00  0.00    +0.073 A 
ATOM     25  C   LIG    1       -5.012   0.915  -0.177  0.00  0.00    +0.134 A 
ATOM     26  F   LIG    1       -4.891   1.807   0.818  0.00  0.00    -0.205 F 
ATOM     27  C   LIG    1       -5.807   1.244  -1.274  0.00  0.00    +0.039 A 
ATOM     28  C   LIG    1       -5.918   0.351  -2.338  0.00  0.00    +0.006 A 
ATOM     29  C   LIG    1       -5.224  -0.857  -2.295  0.00  0.00    +0.039 A 
ATOM     30  C   LIG    1       -4.434  -1.167  -1.188  0.00  0.00    +0.134 A 
ATOM     31  F   LIG    1       -3.764  -2.328  -1.194  0.00  0.00    -0.205 F 
ENDBRANCH  23  24
BRANCH  23  32
ATOM     32  O   LIG    1       -3.599  -1.976   1.476  0.00  0.00    -0.367 OA
ATOM     33  H   LIG    1       -2.808  -2.417   1.099  0.00  0.00    +0.212 HD
ENDBRANCH  23  32
ENDBRANCH   2  23
TORSDOF 8