IMI Mol v1.0
7
(0.0477481,-1.00954)  R 2 R4   (0.0477781,0.115066)
(-0.223519,-0.226955)  C 2 CB   (-0.197668,0.114062)
(-0.784444,-0.518414)  H 3 1HB   (-0.0622718,-0.215406)
(0.504771,-0.443385)  H 3 2HB   (-0.109638,0.126405)
(0.102317,0.457021)  C 2 CG   (0.0485094,0.125439)
(0.784444,0.388809)  O 3 OD1   (-0.0897027,-0.219469)
(-0.122783,1.00954)  O 3 OD2   (-0.215904,-0.206251)
6
+ 2 1   5 1.538
+ 2 4   5 1.111
+ 2 3   5 1.111
+ 2 5   5 1.522
+ 5 6   4 1.26
+ 5 7   4 1.26
9
+ 4 2 1   2 1   5 110.1
- 3 2 4   3 2   5 120.0
+ 3 2 1   3 1   5 110.1
- 5 2 3   4 3   5 120.0
- 5 2 4   4 2   5 120.0
+ 5 2 1   4 1   5 108.0
+ 6 5 2   5 4   5 118.0
- 7 5 6   6 5   5 120.0
+ 7 5 2   6 4   5 118.0
6
- 3 2 1 4   - 3 1   5 120.0 0
+ 5 2 1 3   - 6 3   3 120 -0.0130873
+ 5 2 1 4   - 6 1   4 -120 0.00233466
+ 6 5 2 1   + 7 6   3 -15 0
+ 6 5 2 7   - 7 9   3 180 0
- 7 5 2 1   + 9 6   4 60.0 0.0118662
0
1 -1 -1