HMDB0304718 RDKit 3D Pelargonidin 3-O-glucoside 56 60 0 0 0 0 0 0 0 0999 V2000 7.2203 -0.3126 -0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 0.1130 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 -0.6990 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 -0.3114 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 0.8612 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 1.2255 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 0.4378 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -0.9324 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 -1.5029 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 -2.8325 1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 -3.5143 2.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -3.5525 1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 -2.9808 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -3.6756 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 -1.6572 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -0.7033 -0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4516 -1.0250 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 -0.6036 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 -0.9639 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1377 -1.7587 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4774 -2.1089 -0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 -2.2021 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 -1.8273 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 0.6217 0.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1325 1.7996 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 2.0903 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 3.2387 -2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 3.4659 -3.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1151 4.1431 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 3.8812 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 4.8095 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 2.7367 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1783 1.6668 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 1.2949 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0124 0.1730 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 -1.6167 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -0.9651 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 2.2215 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 -0.9476 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 -3.4985 3.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 -4.6138 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 -4.6437 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 -0.6691 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 0.0199 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 -0.6073 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8335 -2.6887 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 -2.8340 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 -2.1815 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 0.6037 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 1.3897 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 3.9763 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 5.0474 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 5.5439 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 2.5727 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 2.5795 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3022 1.9164 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 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 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 16 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 5 33 1 0 33 34 2 0 34 2 1 0 24 7 1 0 32 25 1 0 15 8 1 0 23 17 1 0 1 35 1 0 3 36 1 0 4 37 1 0 6 38 1 0 9 39 1 0 11 40 1 0 12 41 1 0 14 42 1 0 16 43 1 6 18 44 1 0 19 45 1 0 21 46 1 0 22 47 1 0 23 48 1 0 24 49 1 1 26 50 1 0 28 51 1 0 29 52 1 0 31 53 1 0 32 54 1 0 33 55 1 0 34 56 1 0 M END