HMDB0040195 RDKit 3D Ethyl octanoate 32 31 0 0 0 0 0 0 0 0999 V2000 -4.3456 1.0003 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -0.4760 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -0.9068 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 -0.7449 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 0.5870 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 0.4956 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -0.1008 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -0.1352 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 0.3037 1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -0.6333 -0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 -0.6949 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 0.6387 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 1.1460 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 1.6041 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 1.3265 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 -1.0846 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 -0.6870 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 -2.0160 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1788 -0.4630 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -1.1727 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 -1.4219 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 1.1388 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 1.2111 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.4862 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -0.1775 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -1.1521 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 0.4833 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 -1.3851 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5077 -1.0987 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 0.5364 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 1.4281 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 0.9646 1.5356 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 2 0 8 10 1 0 10 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 7 26 1 0 7 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 12 32 1 0 M END