REMARK  Name = BDB039817
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.760  -1.089   1.314  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.351  -1.407   2.184  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.992  -0.528   0.288  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.497   0.078  -0.645  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.434  -0.704   0.480  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.276  -0.024  -0.363  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.553  -0.326  -0.005  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.556  -1.202   1.065  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.792  -1.620   1.569  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.965  -1.131   0.960  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.962  -0.249  -0.142  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.704   0.170  -0.621  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.192  -1.444   1.374  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.160   0.223  -0.703  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.109   1.013  -1.933  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.378  -0.565  -0.515  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.421  -1.054   1.359  0.00  0.00    +0.079 S 
ATOM     18  O   LIG    1       -3.859  -1.819   0.214  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.777  -1.483   2.697  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.779   1.077   0.254  0.00  0.00    +0.148 A 
ATOM     21  C   LIG    1       -3.857   0.658   1.223  0.00  0.00    +0.164 A 
ATOM     22  C   LIG    1       -3.300   1.618   2.087  0.00  0.00    +0.048 A 
ATOM     23 BR   LIG    1       -2.074   1.242   3.497  0.00  0.00    -0.048 Br
ATOM     24  C   LIG    1       -3.653   2.970   1.957  0.00  0.00    +0.017 A 
ATOM     25  C   LIG    1       -4.571   3.374   0.993  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1       -5.144   2.426   0.153  0.00  0.00    +0.048 A 
BRANCH  20  27
ATOM     27  O   LIG    1       -5.450   0.192  -0.545  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -5.663  -0.861  -2.680  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -4.972   0.240  -1.897  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6