HMDB0034140 RDKit 3D Octyl 3-methylbutanoate 41 40 0 0 0 0 0 0 0 0999 V2000 5.1500 -0.3752 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4446 0.9603 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 1.3539 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 0.3224 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2581 0.2208 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -0.8112 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -0.9916 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 0.2799 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 0.0560 0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -0.8303 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 -1.4975 2.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 -1.0537 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 -0.1834 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 1.2765 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 -0.4170 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -1.2190 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 -0.5155 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 -0.4254 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 0.9758 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 1.6820 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4446 1.4476 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 2.3662 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 -0.6817 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 0.5611 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -0.1675 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.1804 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -1.7989 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -0.4877 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -1.2951 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -1.8348 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 0.6141 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 1.1510 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -0.8764 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -2.1089 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 -0.4774 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 1.6871 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3756 1.4467 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 1.8352 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 0.1429 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9632 -1.4964 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7778 -0.0153 -2.2051 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 13 14 1 0 13 15 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 31 1 0 8 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 15 41 1 0 M END