HMDB0038589 RDKit 3D Brassicanal C 24 25 0 0 0 0 0 0 0 0999 V2000 4.4499 0.8998 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 0.0051 -0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 0.2537 0.7600 S 0 0 0 0 0 4 0 0 0 0 0 0 2.8524 1.5800 1.4265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 0.1990 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 1.1883 0.1559 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.7085 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 1.2741 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 0.5418 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -0.8156 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 -1.3895 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -0.6490 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -0.9556 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 -2.2949 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 -2.7422 2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 0.5782 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 1.8940 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 0.9964 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 2.1914 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 2.3355 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 1.0235 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6496 -1.4136 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 -2.4603 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -2.9490 0.0790 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 3 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 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 13 5 2 0 12 7 1 0 1 16 1 0 1 17 1 0 1 18 1 0 6 19 1 0 8 20 1 0 9 21 1 0 10 22 1 0 11 23 1 0 14 24 1 0 M END