REMARK  Name = BDB052569
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.462  -0.073  -1.746  0.00  0.00    +0.195 A 
ATOM      2  N   LIG    1       -0.717   1.240  -1.794  0.00  0.00    -0.187 NA
ATOM      3  C   LIG    1        0.244   2.038  -1.304  0.00  0.00    +0.222 A 
ATOM      4  C   LIG    1        1.427   1.581  -0.784  0.00  0.00    +0.134 A 
ATOM      5  C   LIG    1        1.577   0.219  -0.794  0.00  0.00    +0.222 A 
ATOM      6  N   LIG    1        0.656  -0.633  -1.271  0.00  0.00    -0.187 NA
ENDROOT
BRANCH   1   7
ATOM      7  S   LIG    1       -1.722  -1.159  -2.354  0.00  0.00    -0.071 S 
BRANCH   7   8
ATOM      8  C   LIG    1       -2.551  -1.583  -0.771  0.00  0.00    +0.162 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -2.868  -0.319   0.012  0.00  0.00    +0.318 C 
ATOM     10  O   LIG    1       -2.261   0.123   0.975  0.00  0.00    -0.250 OA
BRANCH   9  11
ATOM     11  O   LIG    1       -3.948   0.336  -0.463  0.00  0.00    -0.480 OA
ATOM     12  H   LIG    1       -3.996   1.145   0.089  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  C   LIG    1       -1.722  -2.589   0.044  0.00  0.00    +0.026 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -2.464  -3.200   1.243  0.00  0.00    +0.001 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -4.251  -4.777   2.058  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1       -3.643  -4.090   0.845  0.00  0.00    -0.003 C 
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   3  17
ATOM     17  O   LIG    1        0.068   3.408  -1.304  0.00  0.00    -0.476 OA
BRANCH  17  18
ATOM     18  C   LIG    1       -1.185   3.823  -1.853  0.00  0.00    +0.231 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -1.289   5.347  -1.759  0.00  0.00    +0.044 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -1.167   5.898  -0.324  0.00  0.00    -0.008 C 
ATOM     21  C   LIG    1       -2.332   5.521   0.591  0.00  0.00    +0.003 C 
ATOM     22  C   LIG    1       -3.439   6.511   0.245  0.00  0.00    +0.000 C 
ATOM     23  C   LIG    1       -2.734   7.754  -0.297  0.00  0.00    +0.000 C 
ATOM     24  C   LIG    1       -1.243   7.427  -0.305  0.00  0.00    +0.003 C 
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   3  17
BRANCH   5  25
ATOM     25  O   LIG    1        2.762  -0.267  -0.275  0.00  0.00    -0.476 OA
BRANCH  25  26
ATOM     26  C   LIG    1        2.837  -1.696  -0.270  0.00  0.00    +0.231 C 
BRANCH  26  27
ATOM     27  C   LIG    1        4.176  -2.089   0.352  0.00  0.00    +0.044 C 
BRANCH  27  28
ATOM     28  C   LIG    1        4.348  -3.601   0.482  0.00  0.00    -0.008 C 
ATOM     29  C   LIG    1        5.683  -3.987   1.116  0.00  0.00    +0.003 C 
ATOM     30  C   LIG    1        5.817  -5.469   0.794  0.00  0.00    +0.000 C 
ATOM     31  C   LIG    1        5.086  -5.672  -0.533  0.00  0.00    +0.000 C 
ATOM     32  C   LIG    1        4.397  -4.346  -0.852  0.00  0.00    +0.003 C 
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH   5  25
TORSDOF 15