REMARK  Name = BDB058637
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.407   2.458  -0.398  0.00  0.00    +0.136 A 
ATOM      2  S   LIG    1        0.978   2.827  -1.329  0.00  0.00    -0.061 S 
ATOM      3  C   LIG    1        1.982   2.238  -0.059  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        1.171   1.807   0.994  0.00  0.00    +0.080 A 
ATOM      5  C   LIG    1        1.782   1.284   2.150  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1        3.177   1.196   2.218  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        3.965   1.625   1.153  0.00  0.00    +0.049 A 
ATOM      8  C   LIG    1        3.384   2.161  -0.001  0.00  0.00    +0.041 A 
ATOM      9  N   LIG    1       -0.189   1.941   0.785  0.00  0.00    -0.233 NA
ENDROOT
BRANCH   7  10
ATOM     10  N   LIG    1        5.379   1.486   1.200  0.00  0.00    -0.216 N 
ATOM     11  H   LIG    1        5.950   2.147   0.675  0.00  0.00    +0.174 HD
BRANCH  10  12
ATOM     12  S   LIG    1        6.061  -0.061   1.223  0.00  0.00    +0.072 S 
ATOM     13  O   LIG    1        7.468   0.115   0.932  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1        5.617  -0.766   2.405  0.00  0.00    -0.150 OA
BRANCH  12  15
ATOM     15  C   LIG    1        5.317  -0.842  -0.196  0.00  0.00    +0.109 A 
ATOM     16  C   LIG    1        5.882  -0.648  -1.462  0.00  0.00    +0.030 A 
ATOM     17  C   LIG    1        5.296  -1.256  -2.574  0.00  0.00    +0.022 A 
ATOM     18  C   LIG    1        4.164  -2.056  -2.413  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1        3.441  -2.795  -3.788  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1        3.614  -2.264  -1.148  0.00  0.00    +0.022 A 
ATOM     21  C   LIG    1        4.196  -1.661  -0.031  0.00  0.00    +0.030 A 
ENDBRANCH  12  15
ENDBRANCH  10  12
ENDBRANCH   7  10
BRANCH   1  22
ATOM     22  S   LIG    1       -2.034   2.772  -0.966  0.00  0.00    -0.084 S 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.005   1.737   0.206  0.00  0.00    +0.161 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.101   2.378   1.588  0.00  0.00    +0.318 C 
ATOM     25  O   LIG    1       -3.390   1.745   2.597  0.00  0.00    -0.250 OA
BRANCH  24  26
ATOM     26  O   LIG    1       -2.943   3.722   1.622  0.00  0.00    -0.480 OA
ATOM     27  H   LIG    1       -2.693   4.080   0.747  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  23  24
BRANCH  23  28
ATOM     28  C   LIG    1       -4.431   1.511  -0.326  0.00  0.00    +0.026 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -4.528   0.578  -1.542  0.00  0.00    +0.002 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -4.836  -0.885  -1.199  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -3.737  -1.582  -0.396  0.00  0.00    -0.000 C 
BRANCH  31  33
ATOM     32  C   LIG    1       -5.188  -3.477   0.506  0.00  0.00    +0.004 C 
ATOM     33  C   LIG    1       -3.942  -3.095  -0.278  0.00  0.00    -0.003 C 
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  23  28
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 12