HMDB0038094 RDKit 3D Petunidin 3-arabinoside 52 55 0 0 0 0 0 0 0 0999 V2000 -0.7472 -4.2421 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -4.0356 -1.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -2.7488 -1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 -1.6353 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -0.3931 -1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 0.8215 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 1.9034 -2.2548 O 0 0 0 0 0 3 0 0 0 0 0 0 -0.2775 3.0305 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 4.1478 -2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 5.3553 -2.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 6.4776 -3.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 5.4920 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 4.4279 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 3.2055 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 2.1003 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 0.8769 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 -0.1786 0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -0.5848 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 0.5349 2.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 0.0198 2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -0.7374 3.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.7204 4.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -1.3125 3.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -2.4168 4.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -1.6611 2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -1.9117 2.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -0.2687 -2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -1.3316 -3.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 -1.1388 -4.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 -2.5888 -2.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 -3.7028 -3.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -3.8387 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 -5.3389 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 -3.7663 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -1.8232 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 3.9901 -3.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 7.1431 -3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 6.4675 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8499 4.4973 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 2.2194 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -0.8624 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 0.8484 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -0.7375 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 -0.0231 4.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 -2.5872 4.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -0.5698 4.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -2.1964 5.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 -2.6192 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 -1.6562 3.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 0.7370 -3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 -1.0635 -5.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 -4.6050 -2.9899 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 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 5 27 2 0 27 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 30 3 1 0 16 6 1 0 25 18 1 0 14 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 13 39 1 0 15 40 1 0 18 41 1 0 20 42 1 0 20 43 1 0 21 44 1 0 22 45 1 0 23 46 1 0 24 47 1 0 25 48 1 0 26 49 1 0 27 50 1 0 29 51 1 0 31 52 1 0 M CHG 1 7 1 M END