HMDB0034981 RDKit 3D Sambunigrin 38 39 0 0 0 0 0 0 0 0999 V2000 -2.4441 -1.8825 3.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -1.1682 2.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -0.2657 1.4922 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7536 -0.9907 0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -0.5871 0.4707 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8392 -0.1002 -0.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 0.5928 -0.6927 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3177 1.4599 -1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 2.4057 -2.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 -0.4190 -0.5008 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3945 0.2191 -0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 -1.0612 0.8513 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8722 -2.0735 1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -1.6279 0.9198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2759 -1.8612 2.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 0.3026 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 1.6154 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 2.1407 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 1.3441 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4666 0.0259 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 -0.4828 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 0.5583 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 0.2986 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 1.1862 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2726 2.0066 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 0.8585 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 1.9656 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 -1.2076 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 0.0942 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -0.2931 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -2.8603 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -2.5689 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 -2.6252 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 2.2733 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4614 3.1687 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6899 1.6829 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 -0.6063 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 -1.5181 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 3 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 14 5 1 0 21 16 1 0 3 22 1 1 5 23 1 1 7 24 1 1 8 25 1 0 8 26 1 0 9 27 1 0 10 28 1 6 11 29 1 0 12 30 1 1 13 31 1 0 14 32 1 6 15 33 1 0 17 34 1 0 18 35 1 0 19 36 1 0 20 37 1 0 21 38 1 0 M END