HMDB0029582 RDKit 3D Methyl sorbate 19 18 0 0 0 0 0 0 0 0999 V2000 -4.0019 -0.3385 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 -0.6423 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 0.3011 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 0.0667 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 1.0044 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 0.7881 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 1.7288 0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 -0.4036 -0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -0.6033 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 -1.1783 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 -0.1362 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 0.5337 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 -1.5814 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 1.2742 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 -0.8877 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 1.9475 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.5653 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 0.2165 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5244 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 3 14 1 0 4 15 1 0 5 16 1 0 9 17 1 0 9 18 1 0 9 19 1 0 M END