REMARK  Name = BDB003699
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.191  -1.814  -1.232  0.00  0.00    +0.120 C 
ATOM      2  C   LIG    1       -1.630  -3.167  -1.650  0.00  0.00    +0.211 C 
ATOM      3  O   LIG    1       -1.072  -3.801  -2.536  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1       -2.810  -3.717  -0.961  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1       -3.518  -2.946  -0.042  0.00  0.00    +0.034 A 
ATOM      6  C   LIG    1       -4.647  -3.485   0.593  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1       -5.059  -4.788   0.307  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -4.349  -5.557  -0.613  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -3.102  -1.564   0.275  0.00  0.00    +0.210 C 
ATOM     10  O   LIG    1       -3.771  -0.881   1.045  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1       -3.227  -5.025  -1.248  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -1.845  -1.031  -0.359  0.00  0.00    +0.104 C 
ENDROOT
BRANCH  12  13
ATOM     13  N   LIG    1       -1.383   0.262   0.002  0.00  0.00    -0.323 N 
ATOM     14  C   LIG    1       -1.076   0.528   1.440  0.00  0.00    +0.120 C 
ATOM     15  C   LIG    1       -1.866   1.725   2.009  0.00  0.00    +0.103 C 
ATOM     16  N   LIG    1       -1.591   2.989   1.291  0.00  0.00    -0.302 NA
ATOM     17  C   LIG    1       -2.626   3.977   1.589  0.00  0.00    +0.105 C 
ATOM     18  C   LIG    1       -1.451   2.763  -0.163  0.00  0.00    +0.103 C 
ATOM     19  C   LIG    1       -2.028   1.424  -0.673  0.00  0.00    +0.120 C 
ENDBRANCH  12  13
BRANCH   1  20
ATOM     20  N   LIG    1        0.012  -1.213  -1.740  0.00  0.00    -0.211 N 
ATOM     21  H   LIG    1        0.125  -0.268  -1.355  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1        1.394  -2.167  -1.492  0.00  0.00    +0.073 S 
ATOM     23  O   LIG    1        1.873  -2.671  -2.758  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1        1.180  -3.024  -0.341  0.00  0.00    -0.150 OA
BRANCH  22  28
ATOM     25  C   LIG    1        4.310   1.125  -0.194  0.00  0.00    +0.033 A 
ATOM     26  C   LIG    1        4.023   0.920  -1.546  0.00  0.00    +0.025 A 
ATOM     27  C   LIG    1        3.142  -0.092  -1.942  0.00  0.00    +0.030 A 
ATOM     28  C   LIG    1        2.540  -0.899  -0.977  0.00  0.00    +0.109 A 
ATOM     29  C   LIG    1        2.826  -0.721   0.377  0.00  0.00    +0.030 A 
ATOM     30  C   LIG    1        3.709   0.291   0.762  0.00  0.00    +0.025 A 
BRANCH  25  33
ATOM     31  C   LIG    1        6.709   3.975   0.404  0.00  0.00    +0.109 C 
ATOM     32  C   LIG    1        5.845   3.086  -0.456  0.00  0.00    +0.214 C 
ATOM     33  N   LIG    1        5.184   2.123   0.284  0.00  0.00    -0.286 N 
ATOM     34  H   LIG    1        5.324   2.147   1.286  0.00  0.00    +0.155 HD
ATOM     35  O   LIG    1        5.762   3.274  -1.664  0.00  0.00    -0.276 OA
ENDBRANCH  25  33
ENDBRANCH  22  28
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 5