IMI Mol v1.0
6
(0.906425,0.695475)  H 2 1H   (-0.0952092,-0.219934)
(0.201061,0.952572)  S 2 S1   (-0.257007,-0.0364553)
(0.517485,-0.306532)  H 3 2HB   (-0.0978914,0.110725)
(-0.906425,-0.299942)  H 3 1HB   (-0.0936081,-0.203569)
(-0.241934,0.051638)  C 2 CB   (-0.191647,0.116202)
(0.036257,-0.952572)  R 2 R4   (0.0966142,0.0993943)
5
+ 2 1   5 1.325
+ 5 2   5 1.818
+ 5 4   5 1.111
+ 5 3   5 1.111
+ 5 6   5 1.538
7
+ 1 2 5   1 2   4 95.0
+ 2 5 6   2 5   5 112.5
- 2 5 3   2 4   5 120.0
- 2 5 4   2 3   5 120.0
+ 4 5 6   3 5   5 110.1
- 4 5 3   3 4   5 120.0
+ 3 5 6   4 5   5 110.1
4
+ 1 2 5 6   + 1 2   3 -65 0.00682116
+ 2 5 6 3   - 2 7   4 -120 -0.0232898
+ 2 5 6 4   - 2 5   3 120 0
- 4 5 6 3   - 5 7   5 120.0 -0.000489609
0
6 -1 -1