KEGG:C12645 Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside ISISHOST11090423392D 1 1.00000 0.00000 15542 52 57 0 1 0 999 V2000 0.1443 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0.1408 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0.8581 -1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5592 -1.0656 0.0000 O 0 3 0 0 0 0 0 0 0 -0.5661 -2.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0.9443 -2.7622 0.0000 O 0 0 0 0 0 0 0 0 0 1.5581 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0.8581 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2730 -1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2764 -2.3001 0.0000 C 0 0 0 0 0 0 0 0 0 1.7339 -3.2932 0.0000 C 0 0 2 0 0 0 0 0 0 2.2650 -1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 1.5684 0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 -1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 -2.7036 0.0000 C 0 0 0 0 0 0 0 0 0 1.7064 -4.1105 0.0000 O 0 0 0 0 0 0 0 0 0 2.4581 -2.9105 0.0000 C 0 0 1 0 0 0 0 0 0 2.2719 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6936 -1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6936 -2.3001 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 -3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 2.3995 -4.5449 0.0000 C 0 0 2 0 0 0 0 0 0 3.1512 -3.3449 0.0000 C 0 0 2 0 0 0 0 0 0 2.4891 -2.0967 0.0000 O 0 0 0 0 0 0 0 0 0 2.9822 0.1309 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4040 -1.0622 0.0000 O 0 0 0 0 0 0 0 0 0 2.3684 -5.3587 0.0000 C 0 0 0 0 0 0 0 0 0 3.1202 -4.1622 0.0000 C 0 0 2 0 0 0 0 0 0 3.8719 -2.9622 0.0000 O 0 0 0 0 0 0 0 0 0 1.6857 -5.7380 0.0000 O 0 0 0 0 0 0 0 0 0 3.8098 -4.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0.8684 -5.2346 0.0000 C 0 0 1 0 0 0 0 0 0 0.1477 -5.6139 0.0000 C 0 0 1 0 0 0 0 0 0 0.8995 -4.4174 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5385 -5.1794 0.0000 C 0 0 1 0 0 0 0 0 0 0.1201 -6.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0.2064 -3.9829 0.0000 C 0 0 2 0 0 0 0 0 0 -0.5109 -4.3691 0.0000 C 0 0 2 0 0 0 0 0 0 -1.2626 -5.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0.2374 -3.1656 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2074 -3.9346 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6978 -3.9402 0.0000 C 0 0 2 0 0 0 0 0 0 -3.4084 -3.5271 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1229 -3.9396 0.0000 C 0 0 1 0 0 0 0 0 0 -4.1229 -4.7646 0.0000 C 0 0 2 0 0 0 0 0 0 -3.4084 -5.1771 0.0000 C 0 0 1 0 0 0 0 0 0 -2.6940 -4.7646 0.0000 C 0 0 1 0 0 0 0 0 0 -1.9786 -5.1754 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4084 -6.0021 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8374 -5.1771 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8374 -3.5271 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5519 -3.9396 0.0000 O 0 0 0 0 0 0 0 0 0 7 12 1 0 0 0 8 13 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 11 16 1 0 0 0 11 17 1 0 0 0 12 18 2 0 0 0 14 19 2 0 0 0 15 20 2 0 0 0 15 21 1 0 0 0 16 22 1 0 0 0 17 23 1 0 0 0 17 24 1 6 0 0 18 25 1 0 0 0 19 26 1 0 0 0 22 27 1 1 0 0 22 28 1 0 0 0 23 29 1 1 0 0 27 30 1 0 0 0 28 31 1 6 0 0 32 30 1 1 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 35 1 0 0 0 33 36 1 6 0 0 34 37 1 0 0 0 35 38 1 0 0 0 35 39 1 6 0 0 37 40 1 6 0 0 38 41 1 1 0 0 9 10 2 0 0 0 13 18 1 0 0 0 19 20 1 0 0 0 23 28 1 0 0 0 37 38 1 0 0 0 42 21 1 1 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 42 1 0 0 0 3 7 2 0 0 0 47 48 1 6 0 0 3 8 1 0 0 0 46 49 1 1 0 0 4 9 1 0 0 0 45 50 1 6 0 0 5 10 1 0 0 0 44 51 1 1 0 0 11 6 1 1 0 0 51 52 1 0 0 0 M CHG 1 4 1 M END