REMARK  Name = BDB060503
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.427   1.731  -1.050  0.00  0.00    +0.209 A 
ATOM      2  N   LIG    1        0.743   1.085  -1.226  0.00  0.00    -0.200 NA
ATOM      3  C   LIG    1        0.680  -0.151  -0.706  0.00  0.00    +0.167 A 
ATOM      4  C   LIG    1       -0.404  -0.743  -0.078  0.00  0.00    +0.148 A 
ATOM      5  N   LIG    1       -0.106  -2.039   0.295  0.00  0.00    -0.231 NA
ATOM      6  C   LIG    1        1.142  -2.220  -0.084  0.00  0.00    +0.201 A 
ATOM      7  C   LIG    1       -1.575   0.031   0.047  0.00  0.00    +0.151 A 
ATOM      8  N   LIG    1        1.664  -1.099  -0.675  0.00  0.00    -0.314 N 
ATOM      9  N   LIG    1       -1.561   1.288  -0.467  0.00  0.00    -0.203 NA
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1       -0.589   5.543  -2.530  0.00  0.00    +0.106 C 
ATOM     11  C   LIG    1       -0.528   4.180  -2.005  0.00  0.00    -0.097 C 
ATOM     12  C   LIG    1       -0.481   3.060  -1.569  0.00  0.00    -0.027 C 
ENDBRANCH   1  12
BRANCH   7  13
ATOM     13  N   LIG    1       -2.715  -0.472   0.681  0.00  0.00    -0.323 N 
ATOM     14  H   LIG    1       -2.659  -1.486   0.753  0.00  0.00    +0.148 HD
BRANCH  13  15
ATOM     15  C   LIG    1       -3.972   0.044   0.178  0.00  0.00    +0.138 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -5.109  -0.686   0.854  0.00  0.00    -0.029 A 
ATOM     17  C   LIG    1       -5.409  -0.431   2.202  0.00  0.00    +0.019 A 
ATOM     18  C   LIG    1       -6.451  -1.113   2.832  0.00  0.00    +0.014 A 
ATOM     19  I   LIG    1       -6.884  -0.723   4.827  0.00  0.00    -0.044 I 
ATOM     20  C   LIG    1       -7.202  -2.056   2.131  0.00  0.00    +0.014 A 
ATOM     21  C   LIG    1       -6.905  -2.321   0.794  0.00  0.00    +0.001 A 
ATOM     22  C   LIG    1       -5.863  -1.643   0.159  0.00  0.00    +0.005 A 
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH   7  13
BRANCH   8  23
ATOM     23  C   LIG    1        3.002  -0.967  -1.210  0.00  0.00    +0.141 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.085  -0.840  -0.134  0.00  0.00    +0.097 C 
ATOM     25  C   LIG    1        5.484  -0.842  -0.761  0.00  0.00    +0.158 C 
ATOM     26  C   LIG    1        6.432  -0.188   0.250  0.00  0.00    +0.154 C 
ATOM     27  C   LIG    1        5.780   1.125   0.661  0.00  0.00    +0.103 C 
ATOM     28  S   LIG    1        4.013   0.718   0.832  0.00  0.00    -0.150 S 
BRANCH  25  29
ATOM     29  O   LIG    1        5.896  -2.182  -1.029  0.00  0.00    -0.388 OA
ATOM     30  H   LIG    1        6.380  -2.482  -0.230  0.00  0.00    +0.210 HD
ENDBRANCH  25  29
BRANCH  26  31
ATOM     31  O   LIG    1        6.615  -1.075   1.365  0.00  0.00    -0.388 OA
ATOM     32  H   LIG    1        5.930  -0.867   2.030  0.00  0.00    +0.210 HD
ENDBRANCH  26  31
ENDBRANCH  23  24
ENDBRANCH   8  23
TORSDOF 8