HMDB0094659 RDKit 3D 1,1-Dimethylethyl heptanoic acid 35 34 0 0 0 0 0 0 0 0999 V2000 5.2528 0.7560 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 -0.5832 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 -0.5878 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -0.3170 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -0.3375 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -0.0677 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -0.0736 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3473 -0.2799 -1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 0.1578 0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 0.1652 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 -1.1395 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 1.2698 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 0.5062 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6725 0.8363 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3416 0.7838 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9773 1.5429 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -1.3523 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -0.7752 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 0.1742 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -1.5890 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -1.0856 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 0.6673 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 0.5090 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -1.2878 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 0.9384 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -0.7943 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 -1.1173 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1093 -1.1969 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 -2.0233 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 1.6199 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0109 2.1050 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 0.8563 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 1.5705 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 -0.1468 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2946 0.2962 2.0530 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 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 17 1 0 2 18 1 0 3 19 1 0 3 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 11 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 13 35 1 0 M END