REMARK  Name = BDB058626
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        4.202   0.952   0.691  0.00  0.00    +0.136 A 
ATOM      2  S   LIG    1        2.916   1.371   1.739  0.00  0.00    -0.061 S 
ATOM      3  C   LIG    1        1.787   0.747   0.598  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        2.486   0.258  -0.506  0.00  0.00    +0.080 A 
ATOM      5  C   LIG    1        1.754  -0.302  -1.569  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1        0.354  -0.358  -1.503  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1       -0.334   0.136  -0.396  0.00  0.00    +0.035 A 
ATOM      8  C   LIG    1        0.384   0.694   0.674  0.00  0.00    +0.040 A 
ATOM      9  N   LIG    1        3.863   0.377  -0.437  0.00  0.00    -0.233 NA
ENDROOT
BRANCH   7  10
ATOM     10  N   LIG    1       -1.739   0.103  -0.267  0.00  0.00    -0.281 N 
ATOM     11  H   LIG    1       -2.113   0.495   0.587  0.00  0.00    +0.155 HD
ATOM     12  C   LIG    1       -2.660  -0.315  -1.212  0.00  0.00    +0.248 C 
ATOM     13  O   LIG    1       -2.425  -0.665  -2.362  0.00  0.00    -0.270 OA
BRANCH  12  14
ATOM     14  C   LIG    1       -4.079  -0.279  -0.759  0.00  0.00    +0.037 A 
ATOM     15  C   LIG    1       -4.446  -0.613   0.547  0.00  0.00    +0.013 A 
ATOM     16  C   LIG    1       -5.792  -0.566   0.934  0.00  0.00    +0.005 A 
ATOM     17  C   LIG    1       -6.802  -0.193   0.030  0.00  0.00    -0.042 A 
ATOM     18  C   LIG    1       -6.408   0.119  -1.286  0.00  0.00    +0.005 A 
ATOM     19  C   LIG    1       -5.067   0.072  -1.680  0.00  0.00    +0.013 A 
BRANCH  17  20
ATOM     20  C   LIG    1       -8.289  -0.133   0.424  0.00  0.00    -0.013 C 
ATOM     21  C   LIG    1       -8.559  -0.489   1.903  0.00  0.00    +0.015 C 
ATOM     22  C   LIG    1       -9.095  -1.127  -0.440  0.00  0.00    +0.015 C 
ATOM     23  C   LIG    1       -8.830   1.295   0.194  0.00  0.00    +0.015 C 
ENDBRANCH  17  20
ENDBRANCH  12  14
ENDBRANCH   7  10
BRANCH   1  24
ATOM     24  S   LIG    1        5.873   1.264   1.102  0.00  0.00    -0.084 S 
BRANCH  24  25
ATOM     25  C   LIG    1        6.711   0.803  -0.464  0.00  0.00    +0.161 C 
BRANCH  25  26
ATOM     26  C   LIG    1        6.281   1.690  -1.622  0.00  0.00    +0.318 C 
ATOM     27  O   LIG    1        6.223   1.339  -2.793  0.00  0.00    -0.250 OA
BRANCH  26  28
ATOM     28  O   LIG    1        6.056   2.983  -1.311  0.00  0.00    -0.480 OA
ATOM     29  H   LIG    1        5.806   3.387  -2.168  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
BRANCH  25  30
ATOM     30  C   LIG    1        8.242   0.881  -0.319  0.00  0.00    +0.026 C 
BRANCH  30  31
ATOM     31  C   LIG    1        8.916  -0.449   0.049  0.00  0.00    +0.001 C 
BRANCH  31  33
ATOM     32  C   LIG    1        9.378  -2.211   1.788  0.00  0.00    +0.004 C 
ATOM     33  C   LIG    1        8.555  -0.980   1.435  0.00  0.00    -0.003 C 
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  25  30
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 10