IMI Mol v1.0
15
(-0.329055,-1.68139)  R 2 R4   (0.0325519,0.133788)
(-1.22793,0.646077)  H 3 HD2   (-0.0882499,-0.204936)
(-1.21188,-0.951042)  H 3 1HB   (-0.0970681,-0.206041)
(0.0481551,-0.934991)  H 3 2HB   (-0.0987774,-0.207628)
(0.609956,-0.517651)  H 3 HD1   (-0.118195,-0.212754)
(1.22793,0.493587)  H 3 HE1   (-0.0780811,-0.204315)
(-0.433389,1.68139)  H 3 HE2   (0.144118,-0.0614701)
(0.650085,1.57706)  H 2 HZ   (0.0297038,-0.195789)
(0.363371,1.09087)  C 2 CZ   (-0.153649,0.12407)
(-0.622461,-0.687931)  C 2 CB   (-0.187499,0.109394)
(-0.287553,0.0318485)  C 2 CG   (0.0416724,0.127253)
(0.318459,-0.0105415)  C 3 CD1   (0.12268,-0.0400834)
(0.635666,0.529033)  C 3 CE1   (0.0441218,0.12906)
(-0.612225,0.629836)  C 3 CD2   (-0.161576,0.136734)
(-0.208754,1.18462)  C 3 CE2   (-0.00096773,-0.208329)
15
+ 1 10   5 1.538
+ 10 11   4 1.49
+ 4 10   5 1.111
+ 3 10   5 1.111
+ 11 14   5 1.375
+ 11 12   5 1.375
+ 12 5   4 1.08
+ 12 13   5 1.375
+ 13 6   4 1.08
+ 13 9   5 1.375
+ 9 8   4 1.08
- 9 15   5 1.375
+ 15 7   4 1.08
+ 14 2   4 1.08
+ 14 15   5 1.375
20
+ 11 10 1   2 1   5 107.5
- 4 10 11   3 2   5 120.0
+ 4 10 1   3 1   5 110.1
- 3 10 4   4 3   5 120.0
- 3 10 11   4 2   5 120.0
+ 3 10 1   4 1   5 110.1
+ 12 11 10   6 2   5 122.3
+ 5 12 11   7 6   5 120.0
- 13 12 5   8 7   5 120.0
+ 13 12 11   8 6   5 120.0
+ 6 13 12   9 8   5 120.0
- 9 13 6   10 9   5 120.0
+ 9 13 12   10 8   5 120.0
+ 8 9 13   11 10   5 120.0
+ 11 14 2   5 14   5 120.0
- 14 11 12   5 6   5 120.0
+ 14 11 10   5 2   5 122.3
- 15 14 2   15 14   5 120.0
+ 14 15 7   15 13   5 120.0
+ 15 14 11   15 5   5 120.0
17
+ 11 10 1 4   - 1 3   4 -120 0.0123387
- 3 10 1 4   - 6 3   5 120.0 -0.00701835
+ 11 10 1 3   - 1 6   3 120 0.0201095
+ 12 11 10 1   + 7 1   2 80 -0.06976
- 5 12 11 10   + 8 7   4 60.0 0
+ 13 12 11 5   - 10 8   3 180 -0.0515506
+ 13 12 11 10   + 10 7   3 180 -0.109966
- 6 13 12 11   + 11 10   4 60.0 0
+ 9 13 12 6   - 13 11   3 180 0
+ 9 13 12 11   + 13 10   1 0 0.0191503
+ 8 9 13 12   + 14 13   3 180 -0.0529927
- 10 11 14 2   + 17 15   4 60.0 0.0214003
+ 12 11 10 14   - 7 17   3 180 0
- 14 11 10 1   + 17 1   2 60 0.0111279
+ 11 14 15 7   + 20 19   3 180 -0.0702146
+ 15 14 11 10   + 20 17   3 180 0.0896218
+ 15 14 11 2   - 20 15   3 180 0
0
-1 -1 -1