HMDB0112089 RDKit 3D 3,4-Dimethyl-5-propyl-2-furanheptanoic acid 45 45 0 0 0 0 0 0 0 0999 V2000 5.5094 0.1014 2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 -0.3605 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 0.7940 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 0.3919 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 0.1191 0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -0.2008 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -0.5811 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 -0.5612 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 -0.9612 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8623 -0.9833 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 0.3482 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4851 1.4342 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8505 1.1926 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3191 2.0760 -0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6475 0.1184 0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 -0.1389 -1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -0.4132 -3.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 0.2388 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0738 0.4277 -2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 -0.2100 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 -0.3849 3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4619 1.2035 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 -1.2146 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 -0.6228 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2047 1.6063 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 1.1688 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 0.0815 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 -1.6136 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 0.5134 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 -1.2165 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 -1.9496 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 -0.2035 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 -1.7303 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 -1.3208 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 0.2326 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0088 0.6463 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 2.4184 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 1.6172 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9494 -0.0053 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -1.5058 -3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -0.1354 -3.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 0.1804 -3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 1.1033 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 -0.5375 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 0.8491 -1.4528 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 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 6 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 4 2 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 0 2 24 1 0 3 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 8 30 1 0 9 31 1 0 9 32 1 0 10 33 1 0 10 34 1 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 15 39 1 0 17 40 1 0 17 41 1 0 17 42 1 0 19 43 1 0 19 44 1 0 19 45 1 0 M END