HMDB0301904 RDKit 3D Malvidin 3-(6''-p-caffeyglucoside) 78 82 0 0 0 0 0 0 0 0999 V2000 -8.4190 -1.6084 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5601 -2.0212 -0.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2664 -1.5725 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6543 -0.6808 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 -0.2314 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 0.7507 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 1.0179 1.7697 O 0 0 0 0 0 3 0 0 0 0 0 0 -4.2455 1.8711 2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0581 2.1026 3.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 3.0018 4.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 3.1972 5.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 3.7191 4.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 3.5295 3.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 4.2686 3.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 2.6083 2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 2.3957 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 1.4565 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 1.2272 -0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 1.6436 -1.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1626 0.6105 -1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 0.3811 -1.6801 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2989 -0.9929 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -1.2692 -0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -1.4661 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 -1.4167 -2.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 -1.7384 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -1.8044 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -2.0742 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -2.1096 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 -2.3391 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6653 -2.5454 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0139 -2.7760 0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2133 -2.5117 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1079 -2.7145 -1.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8622 -2.2788 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 1.3075 -0.8888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7091 2.2200 -1.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 2.0441 0.1179 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6152 1.0542 0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 2.7139 -0.7309 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8018 3.2124 -1.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 -0.7589 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2571 -1.6843 -2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -2.2150 -3.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 -1.8847 -3.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 -2.0988 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1803 -3.0094 -2.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1366 -0.6825 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4622 -1.4220 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5640 -2.3941 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1990 -0.2662 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9802 1.5193 3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 2.6008 6.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 4.4273 5.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 4.1689 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 2.9082 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 2.3012 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 0.1754 -2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 -1.7955 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -1.0247 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 -1.8946 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -1.6509 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6820 -1.9488 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0879 -2.3685 2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3788 -2.8049 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0745 -2.8826 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5695 -2.2655 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 0.7786 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 2.6983 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 2.7557 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 1.2838 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 3.5899 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 3.1074 -2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 -0.5017 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 -0.8038 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 -2.4771 -2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 -2.2238 -4.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 -3.4386 -3.6248 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 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 2 0 21 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 5 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 43 46 2 0 46 47 1 0 46 3 1 0 17 6 1 0 40 19 1 0 15 8 1 0 35 28 1 0 1 48 1 0 1 49 1 0 1 50 1 0 4 51 1 0 9 52 1 0 11 53 1 0 12 54 1 0 14 55 1 0 16 56 1 0 19 57 1 6 21 58 1 6 22 59 1 0 22 60 1 0 26 61 1 0 27 62 1 0 29 63 1 0 30 64 1 0 32 65 1 0 34 66 1 0 35 67 1 0 36 68 1 1 37 69 1 0 38 70 1 1 39 71 1 0 40 72 1 1 41 73 1 0 42 74 1 0 45 75 1 0 45 76 1 0 45 77 1 0 47 78 1 0 M CHG 1 7 1 M END