@MOLECULE (5z)-7-{(1r,2s,3s,5r)-3-[(1e,3r)-3-hydroxy-1-octen-1-yl]-6-thiabicyclo[3.1.1]hept-2-yl}-5-heptenoic acid 59 60 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.6844 0.2904 0.8312 S.3 1 UNL1111 -0.1159 2 O -0.9188 4.2874 -1.9738 O.3 1 UNL1111 -0.5623 3 O -2.7334 -2.5075 -3.0171 O.3 1 UNL1111 -0.5774 4 O -1.4999 -4.1294 -2.1186 O.2 1 UNL1111 -0.5054 5 C 3.2925 -0.9614 0.6464 C.3 1 UNL1111 -0.1278 6 C 1.9436 -0.2436 0.6131 C.3 1 UNL1111 -0.1111 7 C 4.2721 0.2181 -1.0047 C.3 1 UNL1111 -0.1088 8 C 2.0267 1.1088 -0.1561 C.3 1 UNL1111 -0.1176 9 C 3.7492 -1.2182 -0.8037 C.3 1 UNL1111 -0.3123 10 C 3.0945 1.1380 -1.2883 C.3 1 UNL1111 -0.2849 11 C 1.4021 -0.0005 2.0358 C.3 1 UNL1111 -0.2978 12 C 0.6985 1.4273 -0.7766 C.2 1 UNL1111 -0.1859 13 C 1.0780 -1.2994 2.7015 C.2 1 UNL1111 -0.1603 14 C 0.1859 2.6592 -0.7737 C.2 1 UNL1111 -0.1734 15 C -1.1251 2.9912 -1.4231 C.3 1 UNL1111 0.1534 16 C -0.0009 -2.0443 2.4413 C.2 1 UNL1111 -0.1637 17 C -2.2701 3.0620 -0.3968 C.3 1 UNL1111 -0.3320 18 C -1.0718 -1.6853 1.4631 C.3 1 UNL1111 -0.2787 19 C -2.6015 1.6784 0.1663 C.3 1 UNL1111 -0.2656 20 C -1.0061 -2.6052 0.2358 C.3 1 UNL1111 -0.2457 21 C -3.8042 1.7603 1.1144 C.3 1 UNL1111 -0.2728 22 C -4.0811 0.3994 1.7661 C.3 1 UNL1111 -0.2498 23 C -1.9032 -2.0618 -0.8792 C.3 1 UNL1111 -0.3442 24 C -5.3228 0.4617 2.6549 C.3 1 UNL1111 -0.4422 25 C -1.9808 -3.0339 -2.0109 C.2 1 UNL1111 0.6476 26 H 3.3299 -1.8079 1.3378 H 1 UNL1111 0.1558 27 H 1.2230 -0.9159 0.0786 H 1 UNL1111 0.1503 28 H 5.1206 0.3493 -1.6813 H 1 UNL1111 0.1506 29 H 2.3017 1.9063 0.5820 H 1 UNL1111 0.1588 30 H 4.5243 -1.9944 -0.8960 H 1 UNL1111 0.1565 31 H 2.9452 -1.5112 -1.4931 H 1 UNL1111 0.1538 32 H 3.4324 2.1834 -1.4303 H 1 UNL1111 0.1519 33 H 2.6316 0.8491 -2.2538 H 1 UNL1111 0.1512 34 H 2.1370 0.5755 2.6335 H 1 UNL1111 0.1546 35 H 0.5044 0.6513 1.9853 H 1 UNL1111 0.1535 36 H 0.1949 0.5901 -1.2551 H 1 UNL1111 0.1429 37 H 1.8132 -1.6220 3.4394 H 1 UNL1111 0.1431 38 H 0.6883 3.5146 -0.3208 H 1 UNL1111 0.1692 39 H -1.3749 2.3035 -2.2627 H 1 UNL1111 0.1199 40 H -0.1624 -2.9929 2.9538 H 1 UNL1111 0.1439 41 H -1.9900 3.7555 0.4200 H 1 UNL1111 0.1582 42 H -3.1648 3.5071 -0.8699 H 1 UNL1111 0.1401 43 H -0.9902 -0.6241 1.1487 H 1 UNL1111 0.1482 44 H -2.0661 -1.7741 1.9492 H 1 UNL1111 0.1442 45 H -1.7210 1.2736 0.7039 H 1 UNL1111 0.1425 46 H -2.8165 0.9701 -0.6557 H 1 UNL1111 0.1349 47 H -1.7282 4.6145 -2.4054 H 1 UNL1111 0.3122 48 H 0.0381 -2.7012 -0.1230 H 1 UNL1111 0.1535 49 H -1.3071 -3.6359 0.5116 H 1 UNL1111 0.1573 50 H -3.6220 2.5210 1.8967 H 1 UNL1111 0.1399 51 H -4.6990 2.1047 0.5633 H 1 UNL1111 0.1374 52 H -4.2158 -0.3742 0.9870 H 1 UNL1111 0.1307 53 H -3.2058 0.0865 2.3679 H 1 UNL1111 0.1348 54 H -1.5278 -1.0815 -1.2476 H 1 UNL1111 0.1794 55 H -2.9279 -1.8531 -0.4980 H 1 UNL1111 0.1803 56 H -5.5186 -0.5037 3.1346 H 1 UNL1111 0.1418 57 H -6.2161 0.7295 2.0799 H 1 UNL1111 0.1426 58 H -5.2094 1.2062 3.4510 H 1 UNL1111 0.1444 59 H -2.8311 -3.1043 -3.7965 H 1 UNL1111 0.3561 @BOND 1 1 5 1 2 1 7 1 3 2 15 1 4 2 47 1 5 3 25 1 6 3 59 1 7 4 25 2 8 5 6 1 9 5 9 1 10 5 26 1 11 6 8 1 12 6 11 1 13 6 27 1 14 7 9 1 15 7 10 1 16 7 28 1 17 8 10 1 18 8 12 1 19 8 29 1 20 9 30 1 21 9 31 1 22 10 32 1 23 10 33 1 24 11 13 1 25 11 34 1 26 11 35 1 27 12 14 2 28 12 36 1 29 13 16 2 30 13 37 1 31 14 15 1 32 14 38 1 33 15 17 1 34 15 39 1 35 16 18 1 36 16 40 1 37 17 19 1 38 17 41 1 39 17 42 1 40 18 20 1 41 18 43 1 42 18 44 1 43 19 21 1 44 19 45 1 45 19 46 1 46 20 23 1 47 20 48 1 48 20 49 1 49 21 22 1 50 21 50 1 51 21 51 1 52 22 24 1 53 22 52 1 54 22 53 1 55 23 25 1 56 23 54 1 57 23 55 1 58 24 56 1 59 24 57 1 60 24 58 1