Ticket #9604: fluorobenzene.mol2

File fluorobenzene.mol2, 1.2 KB (added by ute.roehrig@…, 2 years ago)

Added by email2trac

Line 
1@<TRIPOS>MOLECULE
2custom built
312 12 1 0 0
4SMALL
5NO_CHARGES
6
7
8@<TRIPOS>ATOM
9 1 C1 1.8011 1.2490 0.1234 C.ar 1 UNL 0.0000
10 2 F1 2.8624 1.8617 0.1234 H 1 UNL 0.0000
11 3 C2 1.8011 -0.1458 0.1234 C.ar 1 UNL 0.0000
12 4 H2 2.7422 -0.6892 0.1232 H 1 UNL 0.0000
13 5 C3 0.5931 -0.8433 0.1237 C.ar 1 UNL 0.0000
14 6 H3 0.5931 -1.9300 0.1235 H 1 UNL 0.0000
15 7 C4 -0.6148 -0.1459 0.1241 C.ar 1 UNL 0.0000
16 8 H4 -1.5560 -0.6893 0.1245 H 1 UNL 0.0000
17 9 C5 -0.6149 1.2490 0.1240 C.ar 1 UNL 0.0000
18 10 H5 -1.5560 1.7923 0.1243 H 1 UNL 0.0000
19 11 C6 0.5931 1.9464 0.1237 C.ar 1 UNL 0.0000
20 12 H6 0.5931 3.0331 0.1235 H 1 UNL 0.0000
21@<TRIPOS>BOND
22 1 1 2 1
23 2 1 3 ar
24 3 3 4 1
25 4 5 3 ar
26 5 5 6 1
27 6 7 5 ar
28 7 7 8 1
29 8 9 7 ar
30 9 9 10 1
31 10 11 9 ar
32 11 11 12 1
33 12 1 11 ar
34@<TRIPOS>SUBSTRUCTURE
35 1 UNL 1 RESIDUE 4 het UNL 0 ROOT