@MOLECULE 1,3-dimethyl-2-[(1e,3e)-3-methyl-1,3-octadien-1-yl]-4-oxo-2-cyclohexene-1-carboxylic acid 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7292 -2.6737 -0.1401 O.3 1 UNL1111111111 -0.5623 2 O -3.8426 3.0203 0.2493 O.2 1 UNL1111111111 -0.4443 3 O -2.4711 -1.7584 -1.7273 O.2 1 UNL1111111111 -0.5016 4 C -2.3927 -0.8422 0.5541 C.3 1 UNL1111111111 0.0001 5 C -3.6263 -0.3201 1.3156 C.3 1 UNL1111111111 -0.2636 6 C -1.5838 0.2880 -0.0473 C.2 1 UNL1111111111 0.0043 7 C -4.3823 0.7264 0.5038 C.3 1 UNL1111111111 -0.3883 8 C -2.0749 1.5264 -0.2181 C.2 1 UNL1111111111 -0.1093 9 C -1.5338 -1.6856 1.5063 C.3 1 UNL1111111111 -0.4474 10 C -3.4613 1.8776 0.1845 C.2 1 UNL1111111111 0.4687 11 C -2.8302 -1.7543 -0.5808 C.2 1 UNL1111111111 0.6246 12 C -0.2383 -0.0912 -0.4851 C.2 1 UNL1111111111 -0.1693 13 C -1.3161 2.6455 -0.8349 C.3 1 UNL1111111111 -0.4334 14 C 0.8725 0.2752 0.1646 C.2 1 UNL1111111111 -0.1539 15 C 2.2152 -0.1323 -0.2581 C.2 1 UNL1111111111 0.0043 16 C 4.4971 -0.9846 0.3490 C.3 1 UNL1111111111 -0.2762 17 C 3.1089 -0.5319 0.6602 C.2 1 UNL1111111111 -0.1894 18 C 5.4656 0.2041 0.4684 C.3 1 UNL1111111111 -0.2621 19 C 6.8948 -0.2183 0.1078 C.3 1 UNL1111111111 -0.2528 20 C 2.4986 -0.0844 -1.7226 C.3 1 UNL1111111111 -0.4458 21 C 7.8549 0.9661 0.2199 C.3 1 UNL1111111111 -0.4391 22 H -4.2983 -1.1625 1.5812 H 1 UNL1111111111 0.1686 23 H -3.3033 0.1152 2.2838 H 1 UNL1111111111 0.1563 24 H -4.7791 0.2987 -0.4401 H 1 UNL1111111111 0.1754 25 H -5.2746 1.0870 1.0559 H 1 UNL1111111111 0.1772 26 H -2.1244 -2.4809 1.9797 H 1 UNL1111111111 0.1636 27 H -1.1034 -1.0656 2.3028 H 1 UNL1111111111 0.1618 28 H -0.6929 -2.1657 0.9873 H 1 UNL1111111111 0.1639 29 H -0.2186 -0.7119 -1.3881 H 1 UNL1111111111 0.1818 30 H -1.4538 3.5833 -0.2702 H 1 UNL1111111111 0.1728 31 H -0.2366 2.4544 -0.8994 H 1 UNL1111111111 0.1591 32 H -1.6746 2.8436 -1.8582 H 1 UNL1111111111 0.1659 33 H 0.8294 0.8915 1.0653 H 1 UNL1111111111 0.1560 34 H -4.0253 -3.3019 -0.8442 H 1 UNL1111111111 0.3548 35 H 4.8046 -1.7940 1.0412 H 1 UNL1111111111 0.1412 36 H 4.5624 -1.4285 -0.6642 H 1 UNL1111111111 0.1455 37 H 5.1328 1.0273 -0.1917 H 1 UNL1111111111 0.1409 38 H 5.4358 0.6129 1.4954 H 1 UNL1111111111 0.1388 39 H 2.8599 -0.5396 1.7203 H 1 UNL1111111111 0.1444 40 H 7.2270 -1.0386 0.7716 H 1 UNL1111111111 0.1340 41 H 6.9215 -0.6297 -0.9189 H 1 UNL1111111111 0.1336 42 H 3.5249 0.2484 -1.9323 H 1 UNL1111111111 0.1569 43 H 1.8260 0.6035 -2.2541 H 1 UNL1111111111 0.1578 44 H 2.3758 -1.0777 -2.1797 H 1 UNL1111111111 0.1596 45 H 8.8788 0.6732 -0.0372 H 1 UNL1111111111 0.1407 46 H 7.8742 1.3713 1.2378 H 1 UNL1111111111 0.1429 47 H 7.5665 1.7810 -0.4535 H 1 UNL1111111111 0.1432 @BOND 1 1 11 1 2 1 34 1 3 2 10 2 4 3 11 2 5 4 5 1 6 4 6 1 7 4 9 1 8 4 11 1 9 5 7 1 10 5 22 1 11 5 23 1 12 6 8 2 13 6 12 1 14 7 10 1 15 7 24 1 16 7 25 1 17 8 10 1 18 8 13 1 19 9 26 1 20 9 27 1 21 9 28 1 22 12 14 2 23 12 29 1 24 13 30 1 25 13 31 1 26 13 32 1 27 14 15 1 28 14 33 1 29 15 17 2 30 15 20 1 31 16 17 1 32 16 18 1 33 16 35 1 34 16 36 1 35 17 39 1 36 18 19 1 37 18 37 1 38 18 38 1 39 19 21 1 40 19 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1