HMDB0094654 RDKit 3D 1-Methylethyl heptanoic acid 32 31 0 0 0 0 0 0 0 0999 V2000 5.3388 -0.0422 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.4553 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 -0.0309 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -0.4062 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 0.2333 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -0.1250 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 0.2532 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 0.8794 -0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 -0.0485 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6947 0.3169 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 -0.9331 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 1.2110 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 0.9664 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -0.0571 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 -0.8014 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -1.5496 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 0.0921 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -0.5944 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 1.0444 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 -0.0504 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 -1.5072 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 -0.1765 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 1.3278 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 0.3745 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -1.2396 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 0.8566 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 -0.8309 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 -1.7748 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 -1.1951 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 2.2801 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 1.0920 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 0.8906 1.0408 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 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 5 22 1 0 5 23 1 0 6 24 1 0 6 25 1 0 10 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 M END