HMDB0040221 RDKit 3D Isoamyl butyrate 29 28 0 0 0 0 0 0 0 0999 V2000 4.0252 0.0623 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 -1.1511 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -1.0795 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 0.0734 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 1.0798 1.0953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 0.0919 -0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 1.1734 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 1.4699 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 0.3898 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 -0.0345 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 -0.8086 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 0.2044 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 -0.0261 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 0.9532 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 -2.0259 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 -1.4350 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -2.0499 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 -1.0076 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 2.1244 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 0.9828 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 2.3722 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 1.7730 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 0.7899 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 -0.6491 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 0.8249 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -0.6653 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 -1.4175 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 -1.5027 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -0.5127 1.8249 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 M END