REMARK  Name = BDB003623
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.189   1.498  -1.137  0.00  0.00    +0.123 C 
ATOM      2  C   LIG    1        0.391   2.606  -2.147  0.00  0.00    +0.212 C 
ATOM      3  O   LIG    1       -0.365   2.764  -3.104  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1        1.538   3.499  -1.979  0.00  0.00    +0.035 A 
ATOM      5  C   LIG    1        2.210   3.516  -0.772  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1        3.283   4.397  -0.580  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1        3.680   5.249  -1.612  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        3.002   5.230  -2.830  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        1.771   2.638   0.318  0.00  0.00    +0.213 C 
ATOM     10  O   LIG    1        2.109   2.923   1.464  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1        1.927   4.359  -3.015  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        0.932   1.417  -0.001  0.00  0.00    +0.149 C 
ENDROOT
BRANCH   1  15
ATOM     13  N   LIG    1       -2.445  -0.877  -1.069  0.00  0.00    -0.338 N 
ATOM     14  C   LIG    1       -1.623  -0.015  -0.445  0.00  0.00    +0.181 A 
ATOM     15  N   LIG    1       -0.822   0.555  -1.362  0.00  0.00    -0.302 N 
ATOM     16  C   LIG    1       -1.156   0.035  -2.608  0.00  0.00    +0.110 A 
ATOM     17  C   LIG    1       -2.156  -0.876  -2.417  0.00  0.00    +0.105 A 
BRANCH  13  18
ATOM     18  C   LIG    1       -3.344  -1.783  -0.361  0.00  0.00    +0.122 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -4.710  -1.136  -0.160  0.00  0.00    +0.021 C 
BRANCH  19  21
ATOM     20  C   LIG    1       -5.385  -2.465   1.908  0.00  0.00    +0.004 C 
ATOM     21  C   LIG    1       -5.736  -2.071   0.482  0.00  0.00    -0.002 C 
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH  13  18
ENDBRANCH   1  15
BRANCH  12  22
ATOM     22  N   LIG    1        1.145   0.473   0.969  0.00  0.00    -0.092 NA
BRANCH  22  23
ATOM     23  S   LIG    1        1.099  -1.055   0.519  0.00  0.00    +0.092 S 
ATOM     24  O   LIG    1        1.497  -1.320  -0.863  0.00  0.00    -0.148 OA
ATOM     25  O   LIG    1       -0.110  -1.763   0.939  0.00  0.00    -0.148 OA
BRANCH  23  26
ATOM     26  C   LIG    1        2.392  -1.881   1.474  0.00  0.00    +0.110 A 
ATOM     27  C   LIG    1        2.093  -2.377   2.746  0.00  0.00    +0.030 A 
ATOM     28  C   LIG    1        3.088  -3.025   3.479  0.00  0.00    +0.017 A 
ATOM     29  C   LIG    1        4.364  -3.174   2.931  0.00  0.00    +0.018 A 
ATOM     30 BR   LIG    1        5.711  -4.054   3.926  0.00  0.00    -0.050 Br
ATOM     31  C   LIG    1        4.658  -2.684   1.657  0.00  0.00    +0.017 A 
ATOM     32  C   LIG    1        3.666  -2.035   0.921  0.00  0.00    +0.030 A 
ENDBRANCH  23  26
ENDBRANCH  22  23
ENDBRANCH  12  22
TORSDOF 7