REMARK  Name = BDB015678
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.154   0.163  -0.771  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1       -1.327  -0.410  -1.042  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -2.402   0.273  -0.621  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -2.377   1.469  -0.016  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -1.163   2.008   0.220  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1        0.002   1.385  -0.168  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -1.135   3.325   0.906  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -2.130   4.203   0.668  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -2.173   5.457   1.261  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -3.283   6.338   0.934  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -1.195   5.897   2.148  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -1.169   6.999   2.688  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -0.112   4.923   2.442  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -0.101   3.720   1.853  0.00  0.00    +0.017 A 
ENDBRANCH   5   7
BRANCH   1  15
ATOM     15  N   LIG    1        0.928  -0.600  -1.279  0.00  0.00    -0.203 N 
ATOM     16  H   LIG    1        0.513  -1.398  -1.766  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1        2.005  -1.200  -0.117  0.00  0.00    +0.047 S 
ATOM     18  O   LIG    1        2.207  -0.207   0.916  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        1.545  -2.536   0.194  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.513  -1.328  -1.102  0.00  0.00    +0.148 C 
ATOM     21  C   LIG    1        4.006   0.043  -1.552  0.00  0.00    +0.033 C 
BRANCH  20  22
ATOM     22  C   LIG    1        4.596  -2.156  -0.387  0.00  0.00    +0.027 C 
BRANCH  22  24
ATOM     23  C   LIG    1        6.292  -2.400   1.459  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        5.218  -1.508   0.852  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       -3.673  -0.234  -0.861  0.00  0.00    -0.419 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -3.727  -1.573  -1.160  0.00  0.00    +0.185 A 
ATOM     27  C   LIG    1       -3.559  -2.519  -0.147  0.00  0.00    +0.170 A 
ATOM     28  F   LIG    1       -3.322  -2.108   1.109  0.00  0.00    -0.201 F 
ATOM     29  C   LIG    1       -3.633  -3.890  -0.415  0.00  0.00    -0.012 A 
ATOM     30  C   LIG    1       -3.406  -4.884   0.683  0.00  0.00    +0.047 C 
ATOM     31  C   LIG    1       -3.878  -4.307  -1.730  0.00  0.00    +0.008 A 
ATOM     32  C   LIG    1       -4.067  -3.365  -2.746  0.00  0.00    +0.024 A 
ATOM     33  C   LIG    1       -3.998  -1.999  -2.460  0.00  0.00    +0.086 A 
ATOM     34 CL   LIG    1       -4.236  -0.871  -3.743  0.00  0.00    -0.080 Cl
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8