HMDB0031273 RDKit 3D Methyl octynecarboxylate 28 27 0 0 0 0 0 0 0 0999 V2000 -4.4457 -0.8899 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1681 0.4260 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6804 0.4589 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 0.3304 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 0.3610 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 0.2315 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 0.2613 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 0.2789 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 0.3056 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 1.4082 -0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 -0.8453 -0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.8085 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 -1.2689 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 -0.7256 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -1.6728 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 0.4700 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 1.2497 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 1.4305 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -0.3276 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 -0.6077 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 1.1738 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 1.3178 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 -0.4716 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 1.1094 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -0.6674 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 -1.8048 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0690 -0.7536 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 0.0305 0.7951 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 3 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 5 22 1 0 5 23 1 0 6 24 1 0 6 25 1 0 12 26 1 0 12 27 1 0 12 28 1 0 M END