HMDB0030427 RDKit 3D Linalyl butyrate 40 39 0 0 0 0 0 0 0 0999 V2000 -0.9753 -3.1521 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 -2.1544 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 -1.2828 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -2.1593 -2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 -0.0918 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 -0.4684 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.7850 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 1.1037 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 0.2452 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.3873 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 -0.8557 -0.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -0.1305 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 0.2005 1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 0.2345 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 1.0402 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 2.3005 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 -3.3436 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -3.7924 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -1.9239 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 -1.6169 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 -3.0217 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -2.5952 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 0.5090 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 0.5549 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 -0.9548 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 -1.1965 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 1.4583 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -0.8372 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 0.4740 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 0.4129 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 3.0405 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 2.2008 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 2.9661 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 -0.7092 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 0.8191 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 0.4404 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 1.2934 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 2.1774 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 2.4860 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 3.1567 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 3 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 4 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 7 27 1 0 9 28 1 0 9 29 1 0 9 30 1 0 10 31 1 0 10 32 1 0 10 33 1 0 14 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 M END