@MOLECULE {[(2z,4as,8s,8as)-2-(2-oxo-7-tetradecanylidene)octahydro-2h-chromen-8-yl]sulfanyl}acetic acid 72 73 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.7176 1.2332 1.7606 S.3 1 UNL1111111111 0.0458 2 O -0.5644 0.8775 -0.2161 O.2 1 UNL1111111111 -0.3616 3 O -5.2880 -0.5513 0.0362 O.3 1 UNL1111111111 -0.5741 4 O -4.4051 -1.6083 1.7894 O.2 1 UNL1111111111 -0.4961 5 O -2.1941 -4.3352 -2.4278 O.2 1 UNL1111111111 -0.4800 6 C -0.6523 3.0248 -1.3597 C.3 1 UNL1111111111 -0.1519 7 C -0.9491 2.2442 -0.0681 C.3 1 UNL1111111111 0.1019 8 C -2.4640 2.1765 0.1905 C.3 1 UNL1111111111 -0.1923 9 C -1.1982 4.4529 -1.2335 C.3 1 UNL1111111111 -0.2835 10 C 0.8639 2.9938 -1.5597 C.3 1 UNL1111111111 -0.2772 11 C -3.0161 3.5977 0.3060 C.3 1 UNL1111111111 -0.2774 12 C -2.7058 4.4076 -0.9630 C.3 1 UNL1111111111 -0.2693 13 C 1.3190 1.5360 -1.6780 C.3 1 UNL1111111111 -0.3094 14 C 0.7160 0.6370 -0.6518 C.2 1 UNL1111111111 0.1633 15 C 1.2644 -0.5064 -0.1980 C.2 1 UNL1111111111 -0.1165 16 C 2.6233 -0.9664 -0.6275 C.3 1 UNL1111111111 -0.2648 17 C 0.5188 -1.4180 0.7241 C.3 1 UNL1111111111 -0.2589 18 C -4.5028 0.8319 1.7369 C.3 1 UNL1111111111 -0.4237 19 C 3.6958 -0.3049 0.2539 C.3 1 UNL1111111111 -0.2639 20 C -0.1442 -2.5231 -0.1156 C.3 1 UNL1111111111 -0.2623 21 C 5.1020 -0.7019 -0.2091 C.3 1 UNL1111111111 -0.2718 22 C -1.1197 -3.3525 0.7208 C.3 1 UNL1111111111 -0.2572 23 C 6.1672 -0.0134 0.6541 C.3 1 UNL1111111111 -0.2751 24 C -4.6810 -0.5671 1.2552 C.2 1 UNL1111111111 0.6585 25 C -1.7175 -4.4919 -0.1100 C.3 1 UNL1111111111 -0.3866 26 C 7.5758 -0.4460 0.2291 C.3 1 UNL1111111111 -0.2744 27 C 8.6398 0.2164 1.1150 C.3 1 UNL1111111111 -0.2519 28 C -2.4683 -3.9705 -1.3104 C.2 1 UNL1111111111 0.5173 29 C 10.0456 -0.2041 0.6863 C.3 1 UNL1111111111 -0.4397 30 C -3.5809 -2.9933 -1.0627 C.3 1 UNL1111111111 -0.5649 31 H -1.1485 2.5152 -2.2204 H 1 UNL1111111111 0.1566 32 H -0.3863 2.6674 0.7935 H 1 UNL1111111111 0.1353 33 H -2.9573 1.6288 -0.6475 H 1 UNL1111111111 0.1739 34 H -0.6780 4.9967 -0.4241 H 1 UNL1111111111 0.1415 35 H -0.9927 5.0227 -2.1597 H 1 UNL1111111111 0.1422 36 H 1.1528 3.5579 -2.4658 H 1 UNL1111111111 0.1430 37 H 1.3799 3.4923 -0.7178 H 1 UNL1111111111 0.1427 38 H -2.5861 4.1178 1.1861 H 1 UNL1111111111 0.1523 39 H -4.1107 3.5842 0.4706 H 1 UNL1111111111 0.1402 40 H -3.2333 3.9658 -1.8299 H 1 UNL1111111111 0.1433 41 H -3.1015 5.4343 -0.8564 H 1 UNL1111111111 0.1385 42 H 1.0547 1.1423 -2.6851 H 1 UNL1111111111 0.1628 43 H 2.4279 1.4922 -1.6229 H 1 UNL1111111111 0.1614 44 H 2.8081 -0.7427 -1.6965 H 1 UNL1111111111 0.1393 45 H 2.7046 -2.0707 -0.5498 H 1 UNL1111111111 0.1491 46 H 1.1954 -1.8591 1.4826 H 1 UNL1111111111 0.1382 47 H -0.2496 -0.8638 1.3033 H 1 UNL1111111111 0.1623 48 H -4.8805 0.9249 2.7790 H 1 UNL1111111111 0.1979 49 H -5.0845 1.5545 1.1290 H 1 UNL1111111111 0.1924 50 H 3.5419 -0.5997 1.3094 H 1 UNL1111111111 0.1409 51 H 3.5800 0.7943 0.2326 H 1 UNL1111111111 0.1356 52 H -0.6751 -2.0564 -0.9705 H 1 UNL1111111111 0.1457 53 H 0.6304 -3.1722 -0.5644 H 1 UNL1111111111 0.1378 54 H 5.2224 -1.8000 -0.1559 H 1 UNL1111111111 0.1376 55 H 5.2455 -0.4327 -1.2719 H 1 UNL1111111111 0.1348 56 H -1.9236 -2.7038 1.1271 H 1 UNL1111111111 0.1564 57 H -0.6030 -3.7684 1.6066 H 1 UNL1111111111 0.1394 58 H 6.0679 1.0851 0.5734 H 1 UNL1111111111 0.1347 59 H 6.0029 -0.2546 1.7207 H 1 UNL1111111111 0.1367 60 H -2.3993 -5.1036 0.5137 H 1 UNL1111111111 0.1611 61 H -0.9148 -5.1830 -0.4426 H 1 UNL1111111111 0.1687 62 H 7.7497 -0.1833 -0.8305 H 1 UNL1111111111 0.1357 63 H 7.6702 -1.5466 0.2876 H 1 UNL1111111111 0.1372 64 H 8.4711 -0.0552 2.1741 H 1 UNL1111111111 0.1339 65 H 8.5422 1.3171 1.0652 H 1 UNL1111111111 0.1326 66 H -5.4556 -1.4500 -0.3441 H 1 UNL1111111111 0.3568 67 H 10.1796 -1.2892 0.7596 H 1 UNL1111111111 0.1429 68 H 10.8097 0.2658 1.3150 H 1 UNL1111111111 0.1400 69 H 10.2500 0.0841 -0.3501 H 1 UNL1111111111 0.1420 70 H -3.1754 -1.9674 -1.0466 H 1 UNL1111111111 0.1876 71 H -4.3294 -3.0382 -1.8646 H 1 UNL1111111111 0.1703 72 H -4.0715 -3.1672 -0.0951 H 1 UNL1111111111 0.1768 @BOND 1 1 8 1 2 1 18 1 3 2 7 1 4 2 14 1 5 3 24 1 6 3 66 1 7 4 24 2 8 5 28 2 9 6 7 1 10 6 9 1 11 6 10 1 12 6 31 1 13 7 8 1 14 7 32 1 15 8 11 1 16 8 33 1 17 9 12 1 18 9 34 1 19 9 35 1 20 10 13 1 21 10 36 1 22 10 37 1 23 11 12 1 24 11 38 1 25 11 39 1 26 12 40 1 27 12 41 1 28 13 14 1 29 13 42 1 30 13 43 1 31 14 15 2 32 15 16 1 33 15 17 1 34 16 19 1 35 16 44 1 36 16 45 1 37 17 20 1 38 17 46 1 39 17 47 1 40 18 24 1 41 18 48 1 42 18 49 1 43 19 21 1 44 19 50 1 45 19 51 1 46 20 22 1 47 20 52 1 48 20 53 1 49 21 23 1 50 21 54 1 51 21 55 1 52 22 25 1 53 22 56 1 54 22 57 1 55 23 26 1 56 23 58 1 57 23 59 1 58 25 28 1 59 25 60 1 60 25 61 1 61 26 27 1 62 26 62 1 63 26 63 1 64 27 29 1 65 27 64 1 66 27 65 1 67 28 30 1 68 29 67 1 69 29 68 1 70 29 69 1 71 30 70 1 72 30 71 1 73 30 72 1