HMDB0038008 RDKit 3D Malvidin 3-(6-acetylglucoside) 65 68 0 0 0 0 0 0 0 0999 V2000 -0.2989 -3.9341 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -4.0148 -1.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 -2.8679 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 -1.6651 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 -0.5236 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 0.7743 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 1.8013 -0.0674 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.6224 2.9986 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 4.0172 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 5.2945 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 6.3147 0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 5.5021 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 4.5165 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 4.7276 1.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 3.2561 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 2.2440 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 0.9841 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 -0.0101 0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 0.0094 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -0.3430 -0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 0.2138 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 -0.4765 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -1.8347 -0.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 -2.7490 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 -4.1815 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2716 -2.3160 -2.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 0.3103 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 1.6462 1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 -0.5790 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 0.1112 3.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 -0.9555 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -0.8441 2.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 -0.5838 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 -1.7328 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9297 -1.7581 -1.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6610 -0.5534 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -2.8599 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 -4.0695 -1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 -4.9248 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 -3.5122 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -3.2493 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -1.6778 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 3.8325 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 6.8547 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 6.5026 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 5.6469 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 2.4723 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 0.9892 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 1.2661 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 -0.3122 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5634 -0.0214 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0144 -4.7465 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -4.5074 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0036 -4.2885 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 0.0279 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 2.2660 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -1.4883 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 0.6270 3.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 -2.0016 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -1.2940 3.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 0.3228 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5875 -0.1663 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 0.2120 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6842 -0.6278 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 -4.0712 -2.1799 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 1 0 24 26 2 0 21 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 5 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 34 37 2 0 37 38 1 0 37 3 1 0 17 6 1 0 31 19 1 0 15 8 1 0 1 39 1 0 1 40 1 0 1 41 1 0 4 42 1 0 9 43 1 0 11 44 1 0 12 45 1 0 14 46 1 0 16 47 1 0 19 48 1 0 21 49 1 0 22 50 1 0 22 51 1 0 25 52 1 0 25 53 1 0 25 54 1 0 27 55 1 0 28 56 1 0 29 57 1 0 30 58 1 0 31 59 1 0 32 60 1 0 33 61 1 0 36 62 1 0 36 63 1 0 36 64 1 0 38 65 1 0 M CHG 1 7 1 M END