HMDB0029236 RDKit 3D Cyanidin 3-(6''-acetyl-galactoside) 58 61 0 0 0 0 0 0 0 0999 V2000 7.4263 1.4429 -1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 1.0153 -2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 0.8552 -3.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 0.7764 -1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 0.3689 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 0.1982 -0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6707 -0.1963 -0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 0.1668 0.4861 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3492 -0.2736 0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 0.3816 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 1.7776 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7398 2.4490 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 3.8249 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 4.5878 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 4.4956 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1764 3.7619 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 4.4513 -0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1105 2.3955 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 1.7207 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 0.4327 -0.0793 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.7121 -0.2814 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 -1.7202 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1276 -2.2651 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3711 -3.6089 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 -4.4986 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 -5.8738 -0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0703 -4.0056 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 -4.8545 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 -2.6218 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 -0.4590 1.7455 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0978 0.3798 2.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -0.6500 1.8024 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2881 -1.7333 2.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -0.8209 0.4638 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3091 -2.1179 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0965 1.1742 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7885 0.8405 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 2.4884 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 1.2240 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 -0.5572 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 1.1646 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 1.2669 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 2.3238 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 4.2492 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 5.5718 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9326 4.6488 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0150 1.8254 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9854 -1.6148 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 -4.0196 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -6.3143 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -5.8470 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 -2.2948 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 -1.4401 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -0.0691 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 0.2459 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -1.6126 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 -0.6645 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -2.0904 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 8 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 6 1 0 21 10 1 0 29 22 1 0 19 12 1 0 1 36 1 0 1 37 1 0 1 38 1 0 5 39 1 0 5 40 1 0 6 41 1 1 8 42 1 1 11 43 1 0 14 44 1 0 15 45 1 0 17 46 1 0 18 47 1 0 23 48 1 0 24 49 1 0 26 50 1 0 28 51 1 0 29 52 1 0 30 53 1 1 31 54 1 0 32 55 1 1 33 56 1 0 34 57 1 1 35 58 1 0 M CHG 1 20 1 M END