REMARK  Name = BDB015679
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.168   0.091  -0.568  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1       -1.339  -0.523  -0.739  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -2.406   0.152  -0.286  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -2.374   1.365   0.282  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -1.164   1.946   0.417  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1       -0.009   1.341  -0.025  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -1.129   3.288   1.054  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -2.163   4.129   0.854  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -2.204   5.403   1.404  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -3.359   6.240   1.122  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -1.182   5.901   2.207  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -1.153   7.022   2.705  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -0.054   4.968   2.461  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -0.047   3.745   1.916  0.00  0.00    +0.017 A 
ENDBRANCH   5   7
BRANCH   1  15
ATOM     15  N   LIG    1        0.901  -0.662  -1.118  0.00  0.00    -0.203 N 
ATOM     16  H   LIG    1        0.481  -1.495  -1.538  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1        2.083  -1.172  -0.018  0.00  0.00    +0.047 S 
ATOM     18  O   LIG    1        2.303  -0.140   0.972  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        1.713  -2.518   0.359  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.524  -1.256  -1.101  0.00  0.00    +0.148 C 
ATOM     21  C   LIG    1        3.916   0.124  -1.621  0.00  0.00    +0.033 C 
BRANCH  20  22
ATOM     22  C   LIG    1        4.694  -2.008  -0.441  0.00  0.00    +0.027 C 
BRANCH  22  24
ATOM     23  C   LIG    1        6.522  -2.112   1.289  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        5.365  -1.292   0.735  0.00  0.00    -0.001 C 
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   1  15
BRANCH   3  25
ATOM     25  O   LIG    1       -3.675  -0.406  -0.391  0.00  0.00    -0.419 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -3.727  -1.663  -0.942  0.00  0.00    +0.185 A 
ATOM     27  C   LIG    1       -3.715  -2.809  -0.138  0.00  0.00    +0.089 A 
ATOM     28 CL   LIG    1       -3.610  -2.644   1.584  0.00  0.00    -0.079 Cl
ATOM     29  C   LIG    1       -3.792  -4.085  -0.729  0.00  0.00    -0.028 A 
ATOM     30  C   LIG    1       -3.769  -5.344   0.095  0.00  0.00    +0.045 C 
ATOM     31  C   LIG    1       -3.897  -4.184  -2.128  0.00  0.00    +0.008 A 
ATOM     32  C   LIG    1       -3.928  -3.037  -2.922  0.00  0.00    +0.042 A 
ATOM     33  C   LIG    1       -3.847  -1.786  -2.325  0.00  0.00    +0.167 A 
ATOM     34  F   LIG    1       -3.882  -0.692  -3.099  0.00  0.00    -0.202 F 
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8