REMARK  Name = BDB058633
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.301   2.473   0.141  0.00  0.00    +0.136 A 
ATOM      2  S   LIG    1       -1.059   3.508   0.207  0.00  0.00    -0.061 S 
ATOM      3  C   LIG    1       -1.968   2.363  -0.703  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1       -1.152   1.273  -1.000  0.00  0.00    +0.080 A 
ATOM      5  C   LIG    1       -1.691   0.218  -1.755  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1       -3.028   0.276  -2.178  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1       -3.860   1.347  -1.843  0.00  0.00    +0.029 A 
ATOM      8  C   LIG    1       -3.308   2.424  -1.128  0.00  0.00    +0.040 A 
ATOM      9  N   LIG    1        0.142   1.351  -0.517  0.00  0.00    -0.233 NA
ENDROOT
BRANCH   7  10
ATOM     10  N   LIG    1       -5.182   1.459  -2.292  0.00  0.00    -0.340 N 
ATOM     11  H   LIG    1       -5.683   2.194  -1.799  0.00  0.00    +0.146 HD
BRANCH  10  12
ATOM     12  C   LIG    1       -6.022   0.273  -2.440  0.00  0.00    +0.136 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -6.659  -0.096  -1.119  0.00  0.00    -0.030 A 
ATOM     14  C   LIG    1       -6.011  -0.971  -0.233  0.00  0.00    +0.006 A 
ATOM     15  C   LIG    1       -6.590  -1.293   0.997  0.00  0.00    +0.020 A 
ATOM     16  C   LIG    1       -7.817  -0.738   1.351  0.00  0.00    +0.041 A 
ATOM     17 CL   LIG    1       -8.530  -1.133   2.866  0.00  0.00    -0.084 Cl
ATOM     18  C   LIG    1       -8.470   0.139   0.487  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1       -7.891   0.462  -0.743  0.00  0.00    +0.006 A 
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   7  10
BRANCH   1  20
ATOM     20  S   LIG    1        1.823   2.889   0.896  0.00  0.00    -0.084 S 
BRANCH  20  21
ATOM     21  C   LIG    1        2.733   1.292   0.763  0.00  0.00    +0.161 C 
BRANCH  21  22
ATOM     22  C   LIG    1        2.028   0.223   1.587  0.00  0.00    +0.318 C 
ATOM     23  O   LIG    1        1.753  -0.909   1.216  0.00  0.00    -0.250 OA
BRANCH  22  24
ATOM     24  O   LIG    1        1.752   0.583   2.859  0.00  0.00    -0.480 OA
ATOM     25  H   LIG    1        1.305  -0.206   3.232  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  21  22
BRANCH  21  26
ATOM     26  C   LIG    1        4.181   1.500   1.242  0.00  0.00    +0.026 C 
BRANCH  26  27
ATOM     27  C   LIG    1        5.220   0.615   0.533  0.00  0.00    +0.002 C 
BRANCH  27  28
ATOM     28  C   LIG    1        5.054  -0.883   0.788  0.00  0.00    +0.000 C 
BRANCH  28  29
ATOM     29  C   LIG    1        6.182  -1.730   0.186  0.00  0.00    -0.000 C 
BRANCH  29  31
ATOM     30  C   LIG    1        8.576  -2.498   0.341  0.00  0.00    +0.004 C 
ATOM     31  C   LIG    1        7.523  -1.552   0.899  0.00  0.00    -0.003 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  20  21
ENDBRANCH   1  20
TORSDOF 12