REMARK  Name = BDB039734
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.024  -0.048   0.310  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.944  -1.043   0.661  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -1.670  -1.988   0.895  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.376   1.060  -0.066  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.924  -0.493  -0.136  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.752   0.249  -0.382  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.521  -0.271   0.023  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.361  -1.488   0.659  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.967  -1.627   0.890  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.354  -0.491   0.382  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.506  -2.248   0.917  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.315   0.334  -0.145  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        4.757  -1.736   0.514  0.00  0.00    +0.024 A 
BRANCH   5  14
ATOM     14  N   LIG    1        6.182  -0.025  -0.515  0.00  0.00    -0.330 N 
BRANCH  14  16
ATOM     15  C   LIG    1        7.800  -1.769  -1.164  0.00  0.00    +0.024 C 
ATOM     16  C   LIG    1        7.424  -0.712  -0.136  0.00  0.00    +0.102 C 
ENDBRANCH  14  16
BRANCH  14  17
ATOM     17  C   LIG    1        6.350   1.206  -1.301  0.00  0.00    +0.102 C 
ATOM     18  C   LIG    1        6.437   2.426  -0.396  0.00  0.00    +0.024 C 
ENDBRANCH  14  17
ENDBRANCH   5  14
ENDBRANCH   1  10
BRANCH   2  19
ATOM     19  S   LIG    1       -3.552  -0.748   0.962  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1       -3.602   0.362   1.884  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -4.094  -2.047   1.309  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -4.269  -0.304  -0.605  0.00  0.00    +0.116 A 
ATOM     23  C   LIG    1       -5.463   0.441  -0.660  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1       -5.962   0.790  -1.931  0.00  0.00    +0.010 A 
ATOM     25  C   LIG    1       -5.311   0.399  -3.103  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -4.149  -0.361  -3.031  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -3.629  -0.717  -1.787  0.00  0.00    +0.029 A 
BRANCH  23  28
ATOM     28  C   LIG    1       -6.243   0.839   0.519  0.00  0.00    -0.016 A 
ATOM     29  C   LIG    1       -7.023  -0.100   1.214  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1       -7.780   0.283   2.324  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -7.770   1.609   2.751  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -7.005   2.553   2.071  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -6.248   2.171   0.961  0.00  0.00    +0.008 A 
ENDBRANCH  23  28
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 7