Functional groups
-0.4699 0.6808 -0.4507 -1.7261 2.1144 0.6808 -2.2151 0.7911 -2.7521 3.1453 2.1000 1.7740 -3.1932 -4.2624 3.1453 1.7884 -4.7035 -5.2357 4.3535 3.0302 0.4267 4.3535 3.0062 -0.8870 0.4267 -2.0809 -0.5130 0.4027 4.8857
2.1336 1.2945 3.5768 1.5582 1.9466 -0.3692 3.9699 4.3343 2.4788 1.2034 3.6199 -1.0740 4.9145 2.0857 -0.5226 -2.7281 4.5645 3.0302 -1.2034 -3.5768 -3.4473 -2.9391 -5.3124 -2.6850 -5.0679 -3.6487 0.5706 -1.7740 0.1390
C C C N N C C C C C C C C C C C C C C C C C O O O C H H H
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 1 1 2 2 3 3 4 5 5 6 7 9 10 12 13 14 15 16 16 19 20 21 21 24 7 8 12 17 20 2 12 15
2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9 11 15 18 22 27 28 29
1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 0 6 0 0 0 0 0 0 0 0 6 6 1
MOL:23
MOL:21 MOL:24 MOL:25 MOL:26
MOL:1 MOL:4 MOL:9 MOL:7 MOL:3
MOL:17 MOL:18 MOL:13 MOL:9 MOL:7 MOL:14
MOL:20 MOL:16 MOL:22 MOL:19 MOL:12 MOL:15