HMDB0000847 RDKit 3D Pelargonic acid 29 28 0 0 0 0 0 0 0 0999 V2000 -3.8716 -1.0438 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 0.3571 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 0.8557 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 0.0881 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 0.7518 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 0.0808 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 0.0909 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -0.5669 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -0.6386 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 -1.1251 -2.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.1600 -1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 -1.3971 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 -1.0554 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 -1.7030 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 1.0378 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 0.5332 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 1.9198 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 0.8890 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -0.9724 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 0.0729 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 1.8278 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 0.6981 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -0.9387 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 0.6602 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -0.5019 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 1.1398 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -1.5479 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 0.0755 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 0.5723 -0.4675 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 1 0 8 9 1 0 9 10 2 0 9 11 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 6 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 11 29 1 0 M END