REMARK  Name = BDB002627
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.217   1.281  -1.100  0.00  0.00    -0.282 N 
ATOM      2  C   LIG    1       -3.178   0.269  -1.006  0.00  0.00    +0.263 A 
ATOM      3  O   LIG    1       -4.369   0.455  -0.770  0.00  0.00    -0.267 OA
ATOM      4  C   LIG    1       -2.727  -1.118  -1.203  0.00  0.00    +0.065 A 
ATOM      5  C   LIG    1       -1.376  -1.329  -1.430  0.00  0.00    +0.079 A 
ATOM      6  C   LIG    1       -0.915  -2.635  -1.615  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1       -1.802  -3.714  -1.574  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -3.159  -3.492  -1.345  0.00  0.00    +0.001 A 
ATOM      9  N   LIG    1       -0.462  -0.280  -1.468  0.00  0.00    -0.223 NA
ATOM     10  C   LIG    1       -3.626  -2.192  -1.158  0.00  0.00    +0.015 A 
ATOM     11  C   LIG    1       -0.882   0.930  -1.295  0.00  0.00    +0.173 A 
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1       -2.663   2.684  -0.864  0.00  0.00    +0.118 C 
BRANCH  12  14
ATOM     13  C   LIG    1       -3.489   2.341   1.581  0.00  0.00    +0.006 C 
ATOM     14  C   LIG    1       -2.577   3.096   0.626  0.00  0.00    +0.024 C 
ENDBRANCH  12  14
BRANCH  12  15
ATOM     15  C   LIG    1       -4.015   3.071  -1.514  0.00  0.00    +0.181 C 
BRANCH  15  16
ATOM     16  O   LIG    1       -4.103   4.490  -1.682  0.00  0.00    -0.393 OA
ATOM     17  H   LIG    1       -3.523   4.734  -2.424  0.00  0.00    +0.209 HD
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   1  12
BRANCH  11  18
ATOM     18  S   LIG    1        0.336   2.201  -1.331  0.00  0.00    -0.083 S 
BRANCH  18  19
ATOM     19  C   LIG    1        1.869   1.257  -1.105  0.00  0.00    +0.113 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.106   0.661   0.269  0.00  0.00    -0.020 A 
ATOM     21  C   LIG    1        3.178  -0.349   0.414  0.00  0.00    +0.022 A 
ATOM     22  C   LIG    1        3.382  -0.951   1.658  0.00  0.00    +0.140 A 
ATOM     23  C   LIG    1        4.368  -1.918   1.873  0.00  0.00    +0.050 A 
ATOM     24  C   LIG    1        5.190  -2.317   0.819  0.00  0.00    -0.047 A 
ATOM     25  C   LIG    1        5.021  -1.712  -0.429  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1        6.276  -3.328   1.038  0.00  0.00    +0.044 C 
ATOM     27  O   LIG    1        2.610  -0.608   2.783  0.00  0.00    -0.422 OA
ATOM     28  C   LIG    1        1.634   0.363   2.697  0.00  0.00    +0.338 A 
ATOM     29  O   LIG    1        0.964   0.709   3.664  0.00  0.00    -0.245 OA
ATOM     30  C   LIG    1        4.027  -0.743  -0.629  0.00  0.00    +0.012 A 
ATOM     31  C   LIG    1        1.417   0.977   1.379  0.00  0.00    +0.097 A 
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  11  18
TORSDOF 7