IMI Mol v1.0
5
(-0.118455,0.062708)  C 2 CB   (-0.182536,0.110079)
(0.125445,-0.647992)  R 2 R4   (0.13,0)
(0.195045,0.647992)  H 3 2HB   (-0.100294,0.126768)
(0.647955,-0.090582)  H 3 3HB   (-0.118441,0.129598)
(-0.647955,-0.139352)  H 3 1HB   (-0.0766421,-0.211799)
4
+ 1 5   5 1.111
+ 2 1   5 1.538
+ 1 3   5 1.111
+ 1 4   5 1.111
6
- 5 1 4   1 4   5 120.0
- 5 1 3   1 3   5 120.0
+ 5 1 2   1 2   5 110.1
+ 2 1 4   2 4   5 110.1
+ 2 1 3   2 3   5 110.1
- 3 1 4   3 4   5 120.0
3
+ 5 1 2 3   - 3 5   5 120.0 -0.0178409
+ 5 1 2 4   - 3 4   6 -120.0 0
- 3 1 2 4   - 5 4   6 -120.0 -0.00962418
0
2 -1 -1