HMDB0038010 RDKit 3D Malvidin 3-galactoside 60 63 0 0 0 0 0 0 0 0999 V2000 -5.8702 -0.8119 2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2093 -1.8405 1.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 -1.6984 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 -0.5354 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 -0.3902 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 0.8770 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 1.8343 1.5326 O 0 0 0 0 0 3 0 0 0 0 0 0 -1.4229 3.0195 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 3.9592 2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 5.2194 2.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 6.1805 3.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 5.5495 2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 4.6101 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 4.9728 1.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 3.3478 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 2.3975 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 1.1193 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 0.1791 -0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 0.2548 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7959 -0.6789 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -1.7701 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 -2.9631 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -4.0127 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -1.3646 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -0.8335 -1.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 -0.2436 -2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -0.5810 -4.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -0.0025 -2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 1.2208 -2.9781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -1.4854 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 -2.6813 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 -3.7688 -0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -3.7811 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -2.7754 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 -3.9428 0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0042 0.0305 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2725 -0.5011 3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8568 -1.1282 2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 0.2983 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 3.6962 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 6.8583 3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 6.5412 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 4.4420 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 2.6147 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 1.2225 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 -2.0982 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 -3.3037 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -2.7822 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -4.1303 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 -2.2060 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 -0.5116 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 0.7123 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 -1.2459 -4.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 -0.7374 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 1.0669 -3.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -1.4764 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 -4.5725 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 -2.8141 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -3.8293 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 -4.7266 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 5 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 31 34 2 0 34 35 1 0 34 3 1 0 17 6 1 0 28 19 1 0 15 8 1 0 1 36 1 0 1 37 1 0 1 38 1 0 4 39 1 0 9 40 1 0 11 41 1 0 12 42 1 0 14 43 1 0 16 44 1 0 19 45 1 0 21 46 1 0 22 47 1 0 22 48 1 0 23 49 1 0 24 50 1 0 25 51 1 0 26 52 1 0 27 53 1 0 28 54 1 0 29 55 1 0 30 56 1 0 33 57 1 0 33 58 1 0 33 59 1 0 35 60 1 0 M CHG 1 7 1 M END