HMDB0030331 RDKit 3D xi-2-Ethylheptanoic acid 29 28 0 0 0 0 0 0 0 0999 V2000 3.8350 -1.0928 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -0.7198 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 0.6599 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 1.0656 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 0.1495 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 0.5459 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -0.3716 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -1.7944 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 1.8643 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 2.3646 0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 2.5808 -0.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 -2.1363 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 -1.0615 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -0.4151 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -0.8223 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 -1.4961 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 0.6777 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 1.4221 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 1.0088 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 2.1382 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 0.1751 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -0.8784 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 0.6333 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 -0.3187 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 0.0052 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -1.9119 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -2.3347 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 -2.3240 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 2.3866 -1.6571 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 6 9 1 0 9 10 2 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 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 6 23 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 11 29 1 0 M END