HMDB0036218 RDKit 3D Heptyl octanoate 47 46 0 0 0 0 0 0 0 0999 V2000 6.4605 -0.3437 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4017 -0.7889 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 0.0249 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1535 0.1675 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 0.5350 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 -0.5249 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 -0.0863 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 0.2884 1.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -0.4775 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -1.6634 0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 0.0248 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -0.5816 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 -0.2003 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 -0.6089 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 -0.2190 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 1.2758 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4989 1.5536 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 0.5213 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 0.0007 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1966 -1.1285 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9557 -1.8411 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4645 -0.9094 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9697 -0.2507 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 1.1128 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 0.9256 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 -0.7968 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 0.8583 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 1.4627 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 -0.9312 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -1.4142 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -0.9141 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 0.7814 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 1.1334 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 -0.2879 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -1.6860 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 -0.2726 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 -0.6513 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 0.9067 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3416 -1.7379 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7973 -0.2464 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1443 -0.5633 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4203 -0.7606 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 1.6819 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 1.7771 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6486 1.8286 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1008 0.6657 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8097 2.3603 0.1584 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 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 21 1 0 2 22 1 0 3 23 1 0 3 24 1 0 4 25 1 0 4 26 1 0 5 27 1 0 5 28 1 0 6 29 1 0 6 30 1 0 7 31 1 0 7 32 1 0 11 33 1 0 11 34 1 0 12 35 1 0 12 36 1 0 13 37 1 0 13 38 1 0 14 39 1 0 14 40 1 0 15 41 1 0 15 42 1 0 16 43 1 0 16 44 1 0 17 45 1 0 17 46 1 0 17 47 1 0 M END