HMDB0036215 RDKit 3D Ethyl octynecarboxylate 31 30 0 0 0 0 0 0 0 0999 V2000 -2.0290 1.0611 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 0.3959 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 -1.0670 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 -1.3418 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 -0.7055 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -1.0185 -2.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 -0.4728 -1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -0.0381 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 0.4699 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 1.6202 -0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 -0.2803 0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 0.1326 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 1.3730 2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 0.8161 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 2.1743 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 0.8966 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 0.9732 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 0.4473 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -1.5810 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 -1.5371 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -2.4463 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -1.1010 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 -1.1842 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 0.3785 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 -0.5596 -3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 -2.1184 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 0.2442 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 -0.6862 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 1.8306 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0345 1.1861 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7843 2.1381 1.9180 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 12 13 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 4 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 12 27 1 0 12 28 1 0 13 29 1 0 13 30 1 0 13 31 1 0 M END