REMARK  Name = BDB058635
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.448   1.975  -0.912  0.00  0.00    +0.136 A 
ATOM      2  S   LIG    1        0.995   2.496  -1.663  0.00  0.00    -0.061 S 
ATOM      3  C   LIG    1        1.906   1.506  -0.589  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        1.031   0.856   0.280  0.00  0.00    +0.080 A 
ATOM      5  C   LIG    1        1.569   0.007   1.262  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1        2.959  -0.177   1.339  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1        3.833   0.442   0.442  0.00  0.00    +0.029 A 
ATOM      8  C   LIG    1        3.298   1.323  -0.513  0.00  0.00    +0.040 A 
ATOM      9  N   LIG    1       -0.317   1.132   0.089  0.00  0.00    -0.233 NA
ENDROOT
BRANCH   7  10
ATOM     10  N   LIG    1        5.225   0.341   0.530  0.00  0.00    -0.340 N 
ATOM     11  H   LIG    1        5.684   0.529  -0.359  0.00  0.00    +0.146 HD
BRANCH  10  12
ATOM     12  C   LIG    1        5.836  -0.767   1.251  0.00  0.00    +0.137 C 
BRANCH  12  13
ATOM     13  C   LIG    1        7.337  -0.696   1.081  0.00  0.00    -0.029 A 
ATOM     14  C   LIG    1        8.008  -1.598   0.242  0.00  0.00    +0.026 A 
ATOM     15  C   LIG    1        9.396  -1.519   0.077  0.00  0.00    +0.060 A 
ATOM     16 CL   LIG    1       10.144  -2.672  -0.971  0.00  0.00    -0.082 Cl
ATOM     17  C   LIG    1       10.125  -0.531   0.746  0.00  0.00    +0.059 A 
ATOM     18 CL   LIG    1       11.838  -0.374   0.589  0.00  0.00    -0.082 Cl
ATOM     19  C   LIG    1        9.462   0.377   1.576  0.00  0.00    +0.022 A 
ATOM     20  C   LIG    1        8.077   0.297   1.740  0.00  0.00    +0.007 A 
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   7  10
BRANCH   1  21
ATOM     21  S   LIG    1       -2.024   2.539  -1.418  0.00  0.00    -0.084 S 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.124   1.298  -0.637  0.00  0.00    +0.161 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.412   1.716   0.804  0.00  0.00    +0.318 C 
ATOM     24  O   LIG    1       -4.468   2.194   1.194  0.00  0.00    -0.250 OA
BRANCH  23  25
ATOM     25  O   LIG    1       -2.386   1.492   1.661  0.00  0.00    -0.480 OA
ATOM     26  H   LIG    1       -1.563   1.190   1.207  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  22  23
BRANCH  22  27
ATOM     27  C   LIG    1       -4.412   1.200  -1.474  0.00  0.00    +0.026 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -5.271  -0.009  -1.073  0.00  0.00    +0.002 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -6.542  -0.088  -1.922  0.00  0.00    +0.000 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -7.384  -1.337  -1.643  0.00  0.00    -0.000 C 
BRANCH  30  32
ATOM     31  C   LIG    1       -8.769  -0.334   0.252  0.00  0.00    +0.004 C 
ATOM     32  C   LIG    1       -7.895  -1.490  -0.209  0.00  0.00    -0.003 C 
ENDBRANCH  30  32
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  22  27
ENDBRANCH  21  22
ENDBRANCH   1  21
TORSDOF 12