HMDB0301885 RDKit 3D Cyanidin 3-(3''-malonylglucoside) 61 64 0 0 0 0 0 0 0 0999 V2000 -8.5037 -2.1697 -0.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3463 -1.8152 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0030 -2.1009 -2.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4962 -1.1434 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 -0.6125 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9558 -0.7430 -1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2931 0.0333 0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 0.5929 0.0623 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8940 -0.1397 0.7119 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8723 -1.5004 0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 0.5609 0.3406 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5496 -0.1212 0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -0.0154 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 0.9844 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 1.1396 -1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 2.1250 -2.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 2.9919 -3.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 2.2033 -3.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 1.3439 -3.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 1.4753 -3.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 0.3940 -2.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 0.2651 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -0.6584 -0.5814 O 0 0 0 0 0 3 0 0 0 0 0 0 2.7775 -0.8420 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -1.9217 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -2.2523 1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 -3.2739 2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 -3.9674 3.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 -4.9781 3.9996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -3.6137 2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 -4.3065 2.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 -2.6232 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 1.8097 1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 2.5602 0.2456 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4356 4.0185 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 4.2391 1.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 2.0450 0.4608 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8697 2.8289 -0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6307 -3.0426 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 -1.8835 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9832 -0.2873 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 0.4804 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 -0.0232 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 -2.0141 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 0.8610 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 1.6373 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 2.9708 -2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 2.9645 -4.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 2.1088 -3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 -0.3056 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -1.7922 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -3.5362 3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -5.2500 4.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0215 -4.0851 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -2.3352 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 2.4390 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 4.6722 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 4.3329 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 4.7876 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 2.1373 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 2.3512 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 2 0 11 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 37 8 1 0 24 13 1 0 32 25 1 0 22 15 1 0 3 39 1 0 4 40 1 0 4 41 1 0 8 42 1 6 9 43 1 1 10 44 1 0 11 45 1 6 14 46 1 0 17 47 1 0 18 48 1 0 20 49 1 0 21 50 1 0 26 51 1 0 27 52 1 0 29 53 1 0 31 54 1 0 32 55 1 0 34 56 1 6 35 57 1 0 35 58 1 0 36 59 1 0 37 60 1 1 38 61 1 0 M CHG 1 23 1 M END