HMDB0037708 RDKit 3D p-Tolyl isobutyrate 27 27 0 0 0 0 0 0 0 0999 V2000 4.7145 -0.8206 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 -0.3835 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 0.7925 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 1.1958 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.3962 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 0.7456 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 0.3724 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.3173 1.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 0.7362 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 0.1629 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 0.1079 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 -0.7773 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -1.1908 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 -1.4981 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 0.1144 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 -1.3085 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 1.4353 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 2.1075 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 1.8346 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 0.0325 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3093 -0.8740 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9066 0.7531 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 0.5819 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 -0.9655 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 0.2816 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 -1.3951 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -2.1198 -0.8994 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 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 5 12 1 0 12 13 2 0 13 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 3 17 1 0 4 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 13 27 1 0 M END