HMDB0037976 RDKit 3D Cyanidin 3-sambubioside 70 74 0 0 0 0 0 0 0 0999 V2000 0.7115 -3.7929 -4.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -3.0324 -3.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -3.3239 -2.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 -2.6715 -1.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -1.3173 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -0.7643 -0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 0.2491 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 0.8855 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 1.9039 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 2.5843 -3.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 2.2636 -4.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 3.6110 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 3.9275 -2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3214 4.9660 -2.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 3.2613 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 2.2193 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 1.6105 0.3117 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.3738 0.6107 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -0.0037 1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 -1.0237 2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -1.5286 3.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 -1.0171 4.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -1.5754 5.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 0.0169 4.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 0.5625 4.9997 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 0.5099 2.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -1.2658 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -1.0502 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 0.1109 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 0.9826 1.5271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0209 2.2556 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 2.3766 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 2.7704 0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 1.1912 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 1.3088 3.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 -0.1165 1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -0.4145 3.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -2.4953 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 -3.4487 -0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -3.1272 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 -4.3374 -2.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -3.9175 -5.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -3.3236 -3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 -1.9656 -4.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 -4.4176 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 -0.9084 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 0.6092 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 1.5815 -4.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 4.1585 -4.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8867 5.2182 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 3.5062 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 -1.4671 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -2.3397 3.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -1.2975 6.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 0.2105 5.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 1.3262 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -0.4063 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 0.6455 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 2.8847 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6572 2.6837 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 3.2457 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 2.4389 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 1.1231 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 0.5597 3.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 -0.9415 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 0.3257 3.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 -2.3163 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -4.3298 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -2.4720 -3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -4.2857 -2.1789 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 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 27 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 3 1 0 18 7 1 0 26 19 1 0 36 29 1 0 16 9 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 5 46 1 0 8 47 1 0 11 48 1 0 12 49 1 0 14 50 1 0 15 51 1 0 20 52 1 0 21 53 1 0 23 54 1 0 25 55 1 0 26 56 1 0 27 57 1 0 29 58 1 0 31 59 1 0 31 60 1 0 32 61 1 0 33 62 1 0 34 63 1 0 35 64 1 0 36 65 1 0 37 66 1 0 38 67 1 0 39 68 1 0 40 69 1 0 41 70 1 0 M CHG 1 17 1 M END