@MOLECULE (5z)-7-{(1s,3r,4s,5s)-3-[(1e,3s,5e)-3-hydroxy-1,5-octadien-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}-5-heptenoic acid 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0244 0.5001 1.0236 O.3 1 UNL1111111111 -0.4490 2 O -2.9076 1.9985 -0.3327 O.3 1 UNL1111111111 -0.4439 3 O 2.5137 3.7258 -0.0553 O.3 1 UNL1111111111 -0.5667 4 O 1.6764 -1.2004 -3.4720 O.3 1 UNL1111111111 -0.5725 5 O -0.0675 -0.5505 -2.2557 O.2 1 UNL1111111111 -0.5211 6 C -3.1407 -0.5402 0.4899 C.3 1 UNL1111111111 0.1223 7 C -1.7114 -0.0096 0.6161 C.3 1 UNL1111111111 -0.2015 8 C -3.6501 -0.2193 -0.9486 C.3 1 UNL1111111111 -0.4258 9 C -4.0083 1.1427 -0.2751 C.3 1 UNL1111111111 0.3404 10 C -1.7581 1.5352 0.3924 C.3 1 UNL1111111111 0.1271 11 C -1.0890 -0.3188 1.9830 C.3 1 UNL1111111111 -0.2885 12 C -0.5840 1.9579 -0.4345 C.2 1 UNL1111111111 -0.1541 13 C -1.0692 -1.7850 2.2750 C.2 1 UNL1111111111 -0.1544 14 C 0.5712 2.3308 0.1162 C.2 1 UNL1111111111 -0.2465 15 C -0.3454 -2.7087 1.6356 C.2 1 UNL1111111111 -0.1715 16 C 1.7679 2.7048 -0.7048 C.3 1 UNL1111111111 0.1713 17 C 0.5672 -2.4595 0.4809 C.3 1 UNL1111111111 -0.2836 18 C 2.7465 1.5227 -0.8423 C.3 1 UNL1111111111 -0.3054 19 C -0.0630 -3.0372 -0.7951 C.3 1 UNL1111111111 -0.2474 20 C 3.1741 1.0073 0.4914 C.2 1 UNL1111111111 -0.1279 21 C 0.8304 -2.8179 -2.0156 C.3 1 UNL1111111111 -0.3493 22 C 3.3050 -0.2934 0.7654 C.2 1 UNL1111111111 -0.1988 23 C 0.7144 -1.4215 -2.5336 C.2 1 UNL1111111111 0.6580 24 C 3.7412 -0.7880 2.1094 C.3 1 UNL1111111111 -0.2554 25 C 2.5668 -0.7773 3.0925 C.3 1 UNL1111111111 -0.4354 26 H -3.3611 -1.4998 0.9494 H 1 UNL1111111111 0.1438 27 H -1.0854 -0.4789 -0.1859 H 1 UNL1111111111 0.1810 28 H -4.5010 -0.8074 -1.2831 H 1 UNL1111111111 0.1567 29 H -2.9035 -0.1809 -1.7430 H 1 UNL1111111111 0.1739 30 H -4.8994 1.7227 -0.4947 H 1 UNL1111111111 0.1478 31 H -1.8297 2.0735 1.3659 H 1 UNL1111111111 0.1462 32 H -0.0548 0.0913 2.0168 H 1 UNL1111111111 0.1584 33 H -1.6513 0.2200 2.7759 H 1 UNL1111111111 0.1567 34 H -0.7503 1.9123 -1.5124 H 1 UNL1111111111 0.1729 35 H -1.7187 -2.0779 3.1032 H 1 UNL1111111111 0.1448 36 H 0.7330 2.3671 1.1920 H 1 UNL1111111111 0.1617 37 H -0.3986 -3.7560 1.9380 H 1 UNL1111111111 0.1403 38 H 1.4877 3.1016 -1.7087 H 1 UNL1111111111 0.1199 39 H 1.5549 -2.9277 0.6707 H 1 UNL1111111111 0.1458 40 H 0.7804 -1.3767 0.3491 H 1 UNL1111111111 0.1644 41 H 3.6469 1.8667 -1.3991 H 1 UNL1111111111 0.1645 42 H 2.2764 0.7337 -1.4612 H 1 UNL1111111111 0.1471 43 H -1.0603 -2.5768 -0.9599 H 1 UNL1111111111 0.1596 44 H -0.2551 -4.1195 -0.6601 H 1 UNL1111111111 0.1446 45 H 1.9237 4.4441 0.2411 H 1 UNL1111111111 0.3173 46 H 3.3881 1.7833 1.2290 H 1 UNL1111111111 0.1634 47 H 0.5615 -3.5294 -2.8294 H 1 UNL1111111111 0.1801 48 H 1.8930 -3.0525 -1.7799 H 1 UNL1111111111 0.1849 49 H 3.0983 -1.0650 0.0311 H 1 UNL1111111111 0.1341 50 H 4.1597 -1.8104 2.0331 H 1 UNL1111111111 0.1336 51 H 4.5668 -0.1617 2.5063 H 1 UNL1111111111 0.1442 52 H 1.7439 -1.4122 2.7407 H 1 UNL1111111111 0.1506 53 H 2.8691 -1.1443 4.0783 H 1 UNL1111111111 0.1389 54 H 2.1686 0.2359 3.2210 H 1 UNL1111111111 0.1466 55 H 1.6382 -0.3025 -3.8810 H 1 UNL1111111111 0.3563 @BOND 1 1 6 1 2 1 9 1 3 2 9 1 4 2 10 1 5 3 16 1 6 3 45 1 7 4 23 1 8 4 55 1 9 5 23 2 10 6 7 1 11 6 8 1 12 6 26 1 13 7 10 1 14 7 11 1 15 7 27 1 16 8 9 1 17 8 28 1 18 8 29 1 19 9 30 1 20 10 12 1 21 10 31 1 22 11 13 1 23 11 32 1 24 11 33 1 25 12 14 2 26 12 34 1 27 13 15 2 28 13 35 1 29 14 16 1 30 14 36 1 31 15 17 1 32 15 37 1 33 16 18 1 34 16 38 1 35 17 19 1 36 17 39 1 37 17 40 1 38 18 20 1 39 18 41 1 40 18 42 1 41 19 21 1 42 19 43 1 43 19 44 1 44 20 22 2 45 20 46 1 46 21 23 1 47 21 47 1 48 21 48 1 49 22 24 1 50 22 49 1 51 24 25 1 52 24 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1