HMDB0041387 RDKit 3D Quercetin 3-(2-caffeoylglucuronoside) 70 74 0 0 0 0 0 0 0 0999 V2000 1.9361 2.1709 1.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 1.3614 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 1.7655 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 0.9782 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 1.3200 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 0.3904 -2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3028 0.6697 -3.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9184 1.8861 -3.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9418 2.1945 -4.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 2.8327 -2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1681 4.0983 -2.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 2.5332 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 0.1418 0.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 -0.2558 1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.8338 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -0.4609 1.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 -0.5511 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 0.4485 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 1.7744 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 2.6487 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9269 3.9447 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 4.4748 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 5.7874 -0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 3.6444 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 4.1779 1.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 2.3157 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 0.2117 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2069 -0.9250 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3858 -1.1126 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9982 -2.3187 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1791 -2.4624 -1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5357 -3.4133 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 -3.2420 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 -4.3339 1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7044 -2.0094 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 -1.8033 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 -2.7031 1.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 -2.2472 1.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 -2.7848 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -4.2447 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -4.9759 0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -4.9165 1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -2.3975 1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -1.9522 1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.2612 2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -1.7982 3.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 2.7512 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -0.0140 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -0.5773 -2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5987 -0.0777 -4.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1903 1.4841 -5.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 4.3427 -3.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 3.2942 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 0.5957 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 -0.8721 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 2.2379 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 4.6017 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 6.2168 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 3.5739 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 1.7335 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7507 -0.2392 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0577 -2.2632 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0508 -4.3558 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 -4.4852 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 -2.3842 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -5.8753 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -3.2487 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -2.7472 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 -0.8143 3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -1.6448 4.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 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 18 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 36 37 2 0 15 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 39 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 12 5 1 0 45 14 1 0 36 17 1 0 26 19 1 0 35 28 1 0 3 47 1 0 4 48 1 0 6 49 1 0 7 50 1 0 9 51 1 0 11 52 1 0 12 53 1 0 14 54 1 0 15 55 1 0 20 56 1 0 21 57 1 0 23 58 1 0 25 59 1 0 26 60 1 0 29 61 1 0 31 62 1 0 32 63 1 0 34 64 1 0 39 65 1 0 42 66 1 0 43 67 1 0 44 68 1 0 45 69 1 0 46 70 1 0 M END