HMDB0038089 RDKit 3D Peonidin 3-arabinoside 52 55 0 0 0 0 0 0 0 0999 V2000 5.0733 -1.7704 2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -2.8250 2.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -2.5408 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6341 -1.2474 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -0.9257 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.4572 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 1.3926 0.9823 O 0 0 0 0 0 3 0 0 0 0 0 0 1.6494 2.6686 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 3.5869 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 4.9431 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 5.8466 1.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 5.4163 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 4.5365 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 5.0073 -0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 3.1623 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 2.2321 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 0.8483 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -0.0305 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 0.1991 -1.2106 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2870 -0.4301 -2.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 -1.6841 -2.2447 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2451 -2.3466 -3.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 -3.5796 -3.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 -1.3056 -1.4189 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6788 -2.4230 -0.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 -0.4328 -0.3833 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2365 0.5019 0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -1.9728 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 -3.3104 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 -3.6036 1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -4.9275 1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 -1.0002 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 -1.2630 3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 -2.1391 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 -0.3938 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 3.2266 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 6.1636 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 6.4788 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 4.4830 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 2.5424 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 1.2580 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -2.2782 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 -2.4718 -4.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 -1.6836 -4.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 -4.0449 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 -0.6807 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 -2.1146 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 -1.1091 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 1.2760 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 -1.8617 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 -4.1181 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -5.7121 0.8893 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 5 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 3 1 0 17 6 1 0 26 19 1 0 15 8 1 0 1 32 1 0 1 33 1 0 1 34 1 0 4 35 1 0 9 36 1 0 11 37 1 0 12 38 1 0 14 39 1 0 16 40 1 0 19 41 1 6 21 42 1 1 22 43 1 0 22 44 1 0 23 45 1 0 24 46 1 6 25 47 1 0 26 48 1 1 27 49 1 0 28 50 1 0 29 51 1 0 31 52 1 0 M CHG 1 7 1 M END