HMDB0301893 RDKit 3D Peonidin 3-(6''-acetyl-glucoside) 61 64 0 0 0 0 0 0 0 0999 V2000 -6.7907 3.6677 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5496 3.3572 0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 2.9674 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 1.6898 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 1.3156 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -0.0690 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 -0.8912 -0.7588 O 0 0 0 0 0 3 0 0 0 0 0 0 -3.0642 -2.1332 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 -2.9203 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 -4.2413 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 -4.9999 -1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 -4.8627 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 -4.0898 -1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 -4.7068 -1.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -2.7501 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -1.9652 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.6217 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 0.1483 -0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -0.1027 -0.2349 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9130 0.0357 1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 -0.1521 1.1156 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7084 -0.4157 2.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 -0.6126 2.6528 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 -1.6179 2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 -1.7581 2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 -2.4441 1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 1.1415 0.6566 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1600 0.9095 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0241 1.8764 -0.2762 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1277 2.6285 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 0.8443 -1.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2196 0.1098 -1.7976 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 2.2268 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 3.5312 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 3.8685 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 5.1766 0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0876 4.5538 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2683 3.9551 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4896 2.8059 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6514 0.9804 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 -2.4179 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1566 -5.9585 -2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 -5.9054 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 -4.2194 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 -2.3733 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 -1.1482 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -0.9831 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 0.4879 3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 -1.2990 2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 -0.9334 2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4397 -2.7549 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6579 -1.7271 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 1.7683 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 1.7540 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 2.4935 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 3.2231 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 1.3951 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.0319 -2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 2.0201 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 4.2460 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 5.8649 1.0861 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 23 24 1 0 24 25 1 0 24 26 2 0 21 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 5 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 35 3 1 0 17 6 1 0 31 19 1 0 15 8 1 0 1 37 1 0 1 38 1 0 1 39 1 0 4 40 1 0 9 41 1 0 11 42 1 0 12 43 1 0 14 44 1 0 16 45 1 0 19 46 1 6 21 47 1 6 22 48 1 0 22 49 1 0 25 50 1 0 25 51 1 0 25 52 1 0 27 53 1 1 28 54 1 0 29 55 1 6 30 56 1 0 31 57 1 6 32 58 1 0 33 59 1 0 34 60 1 0 36 61 1 0 M CHG 1 7 1 M END