@MOLECULE (3e,5e,7e,9r,11e,13s,14s,15s,16s,17z,19e,22r)-22-[(1e)-1-buten-1-yl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyloxacyclodocosa-3,5,7,11,17,19-hexaen-2-one 69 69 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5271 2.8635 0.2234 O.3 1 UNL111111 -0.5258 2 O -0.6963 0.7193 -0.4227 O.3 1 UNL111111 -0.5479 3 O -1.3746 4.1790 -1.0034 O.3 1 UNL111111 -0.3484 4 O 3.1362 -0.8496 0.0333 O.3 1 UNL111111 -0.3744 5 O 3.2020 -0.9114 2.2880 O.2 1 UNL111111 -0.5060 6 C -2.4961 1.9924 0.6104 C.3 1 UNL111111 0.0956 7 C -3.0711 0.6112 1.0062 C.3 1 UNL111111 -0.1472 8 C -1.4635 1.8901 -0.5383 C.3 1 UNL111111 0.0780 9 C -0.5112 3.1110 -0.6404 C.3 1 UNL111111 0.0374 10 C -3.7238 -0.0458 -0.1684 C.2 1 UNL111111 -0.1628 11 C -4.0044 0.8056 2.2032 C.3 1 UNL111111 -0.4433 12 C -4.9191 -0.6430 -0.1805 C.2 1 UNL111111 -0.1809 13 C -5.4009 -1.3722 -1.3959 C.3 1 UNL111111 -0.2817 14 C 0.1739 3.4195 0.6600 C.2 1 UNL111111 -0.2052 15 C -4.9251 -2.8522 -1.3734 C.3 1 UNL111111 -0.0855 16 C -5.4276 -3.5644 -2.6337 C.3 1 UNL111111 -0.4509 17 C 1.3884 2.9771 0.9987 C.2 1 UNL111111 -0.1619 18 C -3.4348 -2.8841 -1.2625 C.2 1 UNL111111 -0.1443 19 C -0.6790 5.2901 -1.5375 C.3 1 UNL111111 -0.2093 20 C 2.2098 2.1337 0.1451 C.2 1 UNL111111 -0.1866 21 C -2.8457 -2.8556 -0.0201 C.2 1 UNL111111 -0.2002 22 C 4.3318 1.1154 -0.5943 C.3 1 UNL111111 -0.3197 23 C 3.5307 1.9898 0.3124 C.2 1 UNL111111 -0.1215 24 C 4.4640 -0.2785 0.0422 C.3 1 UNL111111 0.1237 25 C -1.4807 -2.6526 0.2145 C.2 1 UNL111111 -0.0995 26 C 5.2991 -1.1815 -0.8044 C.2 1 UNL111111 -0.2279 27 C -0.9859 -2.5910 1.5635 C.2 1 UNL111111 -0.4566 28 C 6.6033 -1.3491 -0.5741 C.2 1 UNL111111 -0.1131 29 C 0.4072 -2.3527 1.8756 C.2 1 UNL111111 -0.0417 30 C 7.4720 -2.2279 -1.4107 C.3 1 UNL111111 -0.5320 31 C 2.6052 -1.1150 1.2499 C.2 1 UNL111111 0.6001 32 C -1.8498 -2.7519 2.5739 C.3 1 UNL111111 0.4180 33 C 1.2894 -1.6518 1.2148 C.2 1 UNL111111 -0.1415 34 C 8.5871 -1.4964 -1.9908 C.3 1 UNL111111 0.1429 35 H -2.0711 2.5086 1.4999 H 1 UNL111111 0.1482 36 H -2.2136 -0.0511 1.3143 H 1 UNL111111 0.1641 37 H -1.9827 1.7501 -1.5166 H 1 UNL111111 0.1562 38 H 0.2163 2.9250 -1.4644 H 1 UNL111111 0.1387 39 H -3.0871 -0.0747 -1.0593 H 1 UNL111111 0.1602 40 H -4.8274 1.4888 1.9500 H 1 UNL111111 0.1596 41 H -3.4752 1.2431 3.0568 H 1 UNL111111 0.1428 42 H -4.4404 -0.1413 2.5357 H 1 UNL111111 0.1399 43 H -5.5815 -0.6702 0.6769 H 1 UNL111111 0.1434 44 H -6.5060 -1.3518 -1.4570 H 1 UNL111111 0.1415 45 H -5.0391 -0.8840 -2.3218 H 1 UNL111111 0.1493 46 H -0.4049 4.0747 1.3144 H 1 UNL111111 0.1648 47 H -4.0628 2.4733 -0.5017 H 1 UNL111111 0.3129 48 H -5.3836 -3.3491 -0.4831 H 1 UNL111111 0.1384 49 H -0.0995 0.7435 0.3554 H 1 UNL111111 0.3252 50 H -5.1093 -4.6121 -2.6473 H 1 UNL111111 0.1475 51 H -6.5217 -3.5559 -2.6861 H 1 UNL111111 0.1427 52 H -5.0543 -3.0919 -3.5476 H 1 UNL111111 0.1476 53 H 1.8301 3.2569 1.9594 H 1 UNL111111 0.1525 54 H -2.8626 -2.8679 -2.1733 H 1 UNL111111 0.1503 55 H 0.0390 5.6947 -0.8175 H 1 UNL111111 0.1243 56 H -0.1845 5.0256 -2.4777 H 1 UNL111111 0.1194 57 H -1.4826 6.0145 -1.7189 H 1 UNL111111 0.1464 58 H 1.6946 1.6096 -0.6677 H 1 UNL111111 0.1690 59 H -3.5077 -2.9509 0.8500 H 1 UNL111111 0.1413 60 H 3.8650 1.0313 -1.5983 H 1 UNL111111 0.1675 61 H 5.3418 1.5381 -0.7741 H 1 UNL111111 0.1570 62 H 4.0816 2.4724 1.1167 H 1 UNL111111 0.1468 63 H 4.8474 -0.1993 1.0907 H 1 UNL111111 0.1672 64 H -0.7801 -2.5087 -0.5991 H 1 UNL111111 0.1717 65 H 4.7624 -1.6849 -1.6068 H 1 UNL111111 0.1691 66 H 7.1182 -0.8406 0.2415 H 1 UNL111111 0.1499 67 H 6.8966 -2.7353 -2.2218 H 1 UNL111111 0.1908 68 H 7.8583 -3.0825 -0.7967 H 1 UNL111111 0.1997 69 H 0.7502 -2.8059 2.8340 H 1 UNL111111 0.1742 @BOND 1 56 19 1 2 55 19 1 3 57 19 1 4 19 3 1 5 61 22 1 6 34 30 1 7 60 22 1 8 62 23 1 9 22 23 1 10 22 24 1 11 23 20 2 12 38 9 1 13 66 28 1 14 3 9 1 15 20 17 1 16 20 58 1 17 30 28 1 18 30 67 1 19 30 68 1 20 53 17 1 21 17 14 2 22 28 26 2 23 14 9 1 24 14 46 1 25 9 8 1 26 26 24 1 27 26 65 1 28 24 63 1 29 24 4 1 30 4 31 1 31 37 8 1 32 8 2 1 33 8 6 1 34 49 2 1 35 1 47 1 36 1 6 1 37 35 6 1 38 6 7 1 39 31 5 2 40 31 33 1 41 33 29 2 42 39 10 1 43 7 36 1 44 7 10 1 45 7 11 1 46 10 12 2 47 41 11 1 48 40 11 1 49 29 69 1 50 29 27 1 51 45 13 1 52 11 42 1 53 54 18 1 54 64 25 1 55 12 13 1 56 12 43 1 57 27 25 2 58 27 32 1 59 25 21 1 60 13 44 1 61 13 15 1 62 52 16 1 63 18 21 2 64 18 15 1 65 21 59 1 66 15 16 1 67 15 48 1 68 16 51 1 69 16 50 1