HMDB0033687 RDKit 3D Pelargonidin 3-sophoroside 5-glucoside 94 99 0 0 0 0 0 0 0 0999 V2000 7.2044 3.5525 2.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4388 2.4374 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 2.8442 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 1.8047 1.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 1.3638 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 0.3562 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 -0.8570 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 -1.2503 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 -2.5289 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 -2.9388 -1.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 -3.3934 -1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 -2.9714 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -3.7396 -1.3863 O 0 0 0 0 0 3 0 0 0 0 0 0 0.6174 -3.4341 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 -4.4890 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 -4.3838 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -5.4571 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 -6.7214 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 -7.8568 -1.9717 O 0 0 0 0 0 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0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 22 46 1 0 46 47 2 0 5 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 3 1 0 47 7 1 0 47 12 1 0 21 15 1 0 33 24 1 0 44 35 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 5 58 1 0 8 59 1 0 10 60 1 0 11 61 1 0 16 62 1 0 17 63 1 0 19 64 1 0 20 65 1 0 21 66 1 0 24 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 29 72 1 0 30 73 1 0 31 74 1 0 32 75 1 0 33 76 1 0 35 77 1 0 37 78 1 0 38 79 1 0 38 80 1 0 39 81 1 0 40 82 1 0 41 83 1 0 42 84 1 0 43 85 1 0 44 86 1 0 45 87 1 0 46 88 1 0 48 89 1 0 49 90 1 0 50 91 1 0 51 92 1 0 52 93 1 0 53 94 1 0 M CHG 1 13 1 M END