HMDB0037998 RDKit 3D Delphinidin 3-arabinoside 50 53 0 0 0 0 0 0 0 0999 V2000 5.6183 0.1517 1.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 -1.1299 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -1.2261 1.4938 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8809 -0.7329 0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 -0.1012 1.0725 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5938 -0.3713 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 0.4976 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 1.8783 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 2.7659 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 4.1202 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 4.6737 -0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 4.9715 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 4.4821 -1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6634 5.3419 -2.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 3.1343 -1.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 2.2581 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 0.9855 -1.2901 O 0 0 0 0 0 3 0 0 0 0 0 0 -1.4391 0.0823 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 -1.2968 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 -2.3406 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -3.6501 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -4.7161 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 -3.9103 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -5.2200 -1.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -2.8699 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 -3.1692 -2.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -1.5985 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -0.5397 2.5512 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2821 -1.8284 2.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 -0.5669 2.7899 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6862 0.7366 2.9161 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 0.3989 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 -1.7242 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -1.5516 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 -2.3140 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 0.9687 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 2.2400 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 4.1711 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 6.0439 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4420 5.7422 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 2.7407 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 -2.2258 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -4.5263 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 -5.4021 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2337 -2.3883 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6362 -0.7940 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.1893 3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -2.3967 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -1.1888 3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8186 1.2052 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 5 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 3 1 0 18 7 1 0 27 19 1 0 16 9 1 0 1 32 1 0 2 33 1 0 2 34 1 0 3 35 1 1 5 36 1 1 8 37 1 0 11 38 1 0 12 39 1 0 14 40 1 0 15 41 1 0 20 42 1 0 22 43 1 0 24 44 1 0 26 45 1 0 27 46 1 0 28 47 1 1 29 48 1 0 30 49 1 1 31 50 1 0 M CHG 1 17 1 M END