HMDB0030777 RDKit 3D Malvidin 3-glucoside 60 63 0 0 0 0 0 0 0 0999 V2000 0.3453 -4.2310 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 -4.0014 -1.9811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 -2.9545 -1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -1.8615 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -0.7881 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 0.4166 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 1.3726 0.6920 O 0 0 0 0 0 3 0 0 0 0 0 0 1.9337 2.5268 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 3.4288 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 4.6735 2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 5.5420 2.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 4.9777 2.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 4.0940 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 4.3936 1.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 2.8611 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.9120 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 0.6930 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -0.1981 -0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -0.3084 -0.7894 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7058 0.5031 0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 0.3106 -0.2858 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8386 1.5257 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1796 1.3244 -0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -0.8980 0.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8088 -1.2046 0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -2.0107 0.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9439 -2.5791 1.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -1.6466 -0.9111 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0066 -1.8926 -2.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 -0.8415 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -1.8936 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -1.8610 -0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 -0.7936 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 -2.9425 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 -4.0096 -1.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -4.1825 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -3.5394 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 -5.3029 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -1.8972 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 3.2283 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 5.5248 3.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 5.9578 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 5.2390 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 2.1858 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 0.2799 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 0.0128 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 1.7452 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 2.4090 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3006 1.6685 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -0.6703 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4025 -0.8026 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 -2.8376 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 -1.9783 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 -2.4080 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 -2.7861 -2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1787 -0.0004 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5479 -0.9142 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2209 -0.7561 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 0.1518 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 -3.9665 -1.7107 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 6 21 46 1 6 22 47 1 0 22 48 1 0 23 49 1 0 24 50 1 1 25 51 1 0 26 52 1 6 27 53 1 0 28 54 1 1 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