HMDB0034137 RDKit 3D Octyl 2-methylpropanoate 38 37 0 0 0 0 0 0 0 0999 V2000 5.2419 0.6932 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 0.3174 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 0.2438 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -0.7917 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 -1.0406 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -1.5756 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 -0.8944 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 0.4965 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 0.6926 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 0.1565 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -0.6038 -1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 0.4114 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 -0.3262 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3688 1.8890 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 1.4029 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1837 1.1714 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 -0.1809 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 -0.6737 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5657 1.0931 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 1.2467 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 0.1016 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 -0.6064 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -1.7936 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -1.7300 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 -0.0829 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -1.8991 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -2.6054 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -1.5650 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 -0.9824 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 0.8784 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 1.1679 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 0.1091 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5856 -0.2254 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1143 0.1316 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 -1.3912 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 2.4963 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2761 2.0384 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 2.2304 -0.1123 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 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 7 28 1 0 7 29 1 0 8 30 1 0 8 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 14 38 1 0 M END