IMI Mol v1.0
16
(1.33558,1.60698)  H 2 HH   (-0.0861926,-0.2131)
(-0.849918,1.7721)  H 3 HE2   (-0.169994,-0.225233)
(-0.489121,1.3296)  C 3 CE2   (0.0386597,-0.199197)
(-0.796861,0.556841)  C 3 CD2   (-0.214552,0.148599)
(0.822565,0.845896)  C 3 CE1   (0.0188625,0.123022)
(0.490162,0.00570846)  C 3 CD1   (0.142582,-0.030932)
(-0.338405,-0.122562)  C 2 CG   (-0.00709673,0.152216)
(-0.647061,-0.846242)  C 2 CB   (-0.185867,0.123804)
(0.293395,1.48576)  C 2 CZ   (-0.0979119,-0.227868)
(-1.37443,0.548221)  H 3 HD2   (-0.0874392,-0.216748)
(0.908195,-0.432832)  H 3 HD1   (-0.0922683,-0.221616)
(-0.04371,-1.02534)  H 3 2HB   (-0.0667805,0.124418)
(-1.21903,-1.05448)  H 3 1HB   (-0.0898624,-0.211911)
(1.37443,0.868762)  H 3 HE1   (-0.0825461,-0.222817)
(-0.354537,-1.97608)  R 2 R4   (0.0315647,0.11474)
(0.908195,1.97608)  O 2 OH   (-0.296251,-0.046746)
16
+ 4 7   5 1.375
+ 8 7   4 1.49
+ 13 8   5 1.111
+ 12 8   5 1.111
+ 15 8   5 1.538
+ 7 6   5 1.375
+ 6 11   4 1.08
+ 6 5   5 1.375
+ 5 9   5 1.375
- 9 3   5 1.375
+ 3 4   5 1.375
+ 4 10   4 1.08
+ 3 2   4 1.08
+ 5 14   4 1.08
+ 9 16   5 1.411
+ 16 1   4 0.96
21
+ 7 4 10   1 12   5 120.0
+ 7 4 3   1 11   5 120.0
- 4 7 6   1 6   5 120.0
+ 4 7 8   1 2   5 122.3
- 13 8 12   3 4   5 120.0
+ 11 6 7   7 6   5 120.0
- 5 6 11   8 7   5 120.0
+ 5 6 7   8 6   5 120.0
+ 9 5 6   9 8   5 120.0
- 14 5 9   14 9   5 120.0
+ 14 5 6   14 8   5 120.0
+ 16 9 5   15 9   5 120.0
+ 1 16 9   16 15   5 108.0
+ 8 7 6   2 6   5 122.3
- 7 8 12   2 4   5 120.0
- 7 8 13   2 3   5 120.0
+ 15 8 12   5 4   5 110.1
+ 15 8 13   5 3   5 110.1
+ 15 8 7   5 2   5 107.5
+ 4 3 2   11 13   5 120.0
- 3 4 10   11 12   5 120.0
18
- 10 4 7 8   + 1 4   4 60.0 -0.0102102
+ 3 4 7 10   - 2 1   3 180 -0.0344592
+ 3 4 7 8   + 2 4   3 180 0.067324
- 4 7 8 15   + 4 19   4 60.0 0
+ 6 7 8 4   - 14 4   3 180 0.00272673
+ 5 6 7 11   - 8 6   3 180 0
+ 9 5 6 7   + 9 8   1 0 0
+ 9 5 6 14   - 9 11   3 180 -0.0369073
- 14 5 6 7   + 11 8   4 60.0 0
+ 16 9 5 6   + 12 9   3 180 -0.0747616
+ 1 16 9 5   + 13 12   3 180 0.0426241
+ 8 7 6 5   + 14 8   3 180 0.0673163
- 8 7 6 11   + 14 6   4 60.0 -0.0172874
- 13 8 15 12   - 18 17   5 120.0 0
+ 7 8 15 13   - 19 18   3 120 -0.00667847
+ 7 8 15 12   - 19 17   4 -120 0.00715218
+ 15 8 7 6   + 19 14   2 80 0.0142622
+ 2 3 4 7   + 20 2   3 180 0.0754075
0
15 -1 -1