@MOLECULE (6e,9e,12e)-15-iodo-16-pentyloxacyclohexadeca-6,9,12-trien-2-one 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 I -1.2770 2.3535 0.1340 I 1 UNL111111 -0.0846 2 O 0.1318 -0.3582 -1.1319 O.3 1 UNL111111 -0.4495 3 O 0.6540 -2.5019 -1.5548 O.2 1 UNL111111 -0.5180 4 C -0.7898 -0.7458 -0.1040 C.3 1 UNL111111 0.1152 5 C -2.1396 -1.0033 -0.7789 C.3 1 UNL111111 -0.3278 6 C -3.2015 -1.4353 0.2354 C.3 1 UNL111111 -0.2689 7 C -0.7725 0.3789 0.9418 C.3 1 UNL111111 -0.1333 8 C -4.4993 -1.8245 -0.4848 C.3 1 UNL111111 -0.2646 9 C 0.5872 0.4293 1.6470 C.3 1 UNL111111 -0.2940 10 C -5.5766 -2.2364 0.5275 C.3 1 UNL111111 -0.2491 11 C 0.7638 -1.3346 -1.8270 C.2 1 UNL111111 0.6170 12 C 1.5774 -0.7194 -2.9260 C.3 1 UNL111111 -0.3479 13 C 0.7209 -0.7476 2.5623 C.2 1 UNL111111 -0.2069 14 C 3.0425 -0.6114 -2.4915 C.3 1 UNL111111 -0.2462 15 C -6.8703 -2.6304 -0.1849 C.3 1 UNL111111 -0.4430 16 C 3.2795 0.6125 -1.5927 C.3 1 UNL111111 -0.2776 17 C 1.4577 -1.8410 2.3416 C.2 1 UNL111111 -0.1082 18 C 2.2855 -2.1125 1.1282 C.3 1 UNL111111 -0.3032 19 C 4.7202 0.6629 -1.2022 C.2 1 UNL111111 -0.1688 20 C 3.7124 -2.3259 1.5272 C.2 1 UNL111111 -0.1544 21 C 5.2212 0.4233 0.0128 C.2 1 UNL111111 -0.1472 22 C 4.4351 0.0695 1.2351 C.3 1 UNL111111 -0.2851 23 C 4.6507 -1.3753 1.5629 C.2 1 UNL111111 -0.1483 24 H -0.4147 -1.6869 0.3805 H 1 UNL111111 0.1646 25 H -2.0038 -1.7994 -1.5427 H 1 UNL111111 0.1630 26 H -2.4787 -0.1186 -1.3484 H 1 UNL111111 0.1598 27 H -2.8327 -2.2905 0.8343 H 1 UNL111111 0.1425 28 H -3.4075 -0.6194 0.9535 H 1 UNL111111 0.1358 29 H -1.5831 0.1904 1.6825 H 1 UNL111111 0.1633 30 H -4.8617 -0.9790 -1.0989 H 1 UNL111111 0.1387 31 H -4.3088 -2.6536 -1.1917 H 1 UNL111111 0.1399 32 H 0.7096 1.3590 2.2442 H 1 UNL111111 0.1621 33 H 1.4051 0.4676 0.8942 H 1 UNL111111 0.1619 34 H -5.2138 -3.0801 1.1448 H 1 UNL111111 0.1341 35 H -5.7722 -1.4063 1.2323 H 1 UNL111111 0.1332 36 H 1.4890 -1.3569 -3.8330 H 1 UNL111111 0.1773 37 H 1.1777 0.2783 -3.2089 H 1 UNL111111 0.1817 38 H 0.1510 -0.6479 3.4870 H 1 UNL111111 0.1482 39 H 3.6911 -0.5480 -3.3874 H 1 UNL111111 0.1484 40 H 3.3605 -1.5346 -1.9637 H 1 UNL111111 0.1584 41 H -7.2701 -1.8005 -0.7782 H 1 UNL111111 0.1430 42 H -7.6449 -2.9249 0.5316 H 1 UNL111111 0.1401 43 H -6.7129 -3.4753 -0.8645 H 1 UNL111111 0.1432 44 H 2.6048 0.5771 -0.7142 H 1 UNL111111 0.1481 45 H 2.9975 1.5442 -2.1268 H 1 UNL111111 0.1517 46 H 1.4959 -2.6408 3.0860 H 1 UNL111111 0.1478 47 H 2.2021 -1.3054 0.3701 H 1 UNL111111 0.1564 48 H 1.8919 -3.0137 0.5976 H 1 UNL111111 0.1758 49 H 5.3877 0.9129 -2.0295 H 1 UNL111111 0.1411 50 H 6.2986 0.4680 0.1830 H 1 UNL111111 0.1408 51 H 3.9510 -3.3542 1.7996 H 1 UNL111111 0.1437 52 H 3.3578 0.3076 1.1179 H 1 UNL111111 0.1536 53 H 4.7623 0.6996 2.0935 H 1 UNL111111 0.1543 54 H 5.6759 -1.6153 1.8476 H 1 UNL111111 0.1419 @BOND 1 36 12 1 2 39 14 1 3 37 12 1 4 12 14 1 5 12 11 1 6 14 40 1 7 14 16 1 8 45 16 1 9 49 19 1 10 11 3 2 11 11 2 1 12 16 19 1 13 16 44 1 14 25 5 1 15 26 5 1 16 19 21 2 17 31 8 1 18 2 4 1 19 30 8 1 20 43 15 1 21 5 4 1 22 5 6 1 23 41 15 1 24 8 6 1 25 8 10 1 26 15 10 1 27 15 42 1 28 4 24 1 29 4 7 1 30 21 50 1 31 21 22 1 32 1 7 1 33 6 27 1 34 6 28 1 35 47 18 1 36 10 34 1 37 10 35 1 38 48 18 1 39 33 9 1 40 7 9 1 41 7 29 1 42 52 22 1 43 18 20 1 44 18 17 1 45 22 23 1 46 22 53 1 47 20 23 2 48 20 51 1 49 23 54 1 50 9 32 1 51 9 13 1 52 17 13 2 53 17 46 1 54 13 38 1