@MOLECULE (1r,6s)-1-[(2r,3s)-3-heptyl-2-oxiranyl]-2,4-octadiyne-1,6-diol 46 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5604 -1.2336 1.5445 O.3 1 UNL1111111111 -0.3413 2 O 0.0957 0.0478 -1.6844 O.3 1 UNL1111111111 -0.5239 3 O 7.7674 -0.7091 -1.1047 O.3 1 UNL1111111111 -0.5350 4 C -1.4574 -1.5448 0.4714 C.3 1 UNL1111111111 0.0359 5 C 0.0114 -1.3810 0.2446 C.3 1 UNL1111111111 -0.0715 6 C -2.4327 -0.4623 0.0924 C.3 1 UNL1111111111 -0.3035 7 C -3.8792 -0.8992 0.3496 C.3 1 UNL1111111111 -0.2678 8 C 0.5570 -0.0881 -0.3545 C.3 1 UNL1111111111 0.1672 9 C -4.8540 0.2216 -0.0335 C.3 1 UNL1111111111 -0.2702 10 C -6.3037 -0.2147 0.2128 C.3 1 UNL1111111111 -0.2745 11 C -7.2788 0.9033 -0.1768 C.3 1 UNL1111111111 -0.2738 12 C 1.9962 -0.0684 -0.2856 C.1 1 UNL1111111111 -0.1141 13 C -8.7303 0.4706 0.0687 C.3 1 UNL1111111111 -0.2515 14 C -9.7038 1.5823 -0.3231 C.3 1 UNL1111111111 -0.4396 15 C 3.2089 -0.0532 -0.2112 C.1 1 UNL1111111111 -0.0180 16 C 4.5635 -0.0462 -0.1267 C.1 1 UNL1111111111 -0.0555 17 C 7.2180 -0.0531 0.0243 C.3 1 UNL1111111111 0.1792 18 C 5.7765 -0.0446 -0.0492 C.1 1 UNL1111111111 -0.0840 19 C 7.7910 1.3754 0.1177 C.3 1 UNL1111111111 -0.2985 20 C 7.4771 1.9969 1.4737 C.3 1 UNL1111111111 -0.4349 21 H -1.8701 -2.5584 0.5265 H 1 UNL1111111111 0.1507 22 H 0.6512 -2.2593 0.1263 H 1 UNL1111111111 0.1605 23 H -2.2961 -0.1928 -0.9781 H 1 UNL1111111111 0.1708 24 H -2.2132 0.4663 0.6602 H 1 UNL1111111111 0.1619 25 H -4.0105 -1.1662 1.4159 H 1 UNL1111111111 0.1424 26 H -4.1119 -1.8141 -0.2267 H 1 UNL1111111111 0.1360 27 H 0.1051 0.8145 0.1461 H 1 UNL1111111111 0.1832 28 H -4.6301 1.1354 0.5485 H 1 UNL1111111111 0.1390 29 H -4.7169 0.4974 -1.0960 H 1 UNL1111111111 0.1385 30 H -6.5283 -1.1306 -0.3647 H 1 UNL1111111111 0.1357 31 H -6.4434 -0.4844 1.2764 H 1 UNL1111111111 0.1375 32 H -7.1410 1.1742 -1.2402 H 1 UNL1111111111 0.1366 33 H -7.0558 1.8199 0.4004 H 1 UNL1111111111 0.1374 34 H 0.5167 -0.6120 -2.2746 H 1 UNL1111111111 0.3181 35 H -8.8708 0.2032 1.1331 H 1 UNL1111111111 0.1341 36 H -8.9540 -0.4477 -0.5063 H 1 UNL1111111111 0.1332 37 H -10.7424 1.2806 -0.1483 H 1 UNL1111111111 0.1405 38 H -9.5238 2.4947 0.2562 H 1 UNL1111111111 0.1428 39 H -9.6099 1.8413 -1.3836 H 1 UNL1111111111 0.1423 40 H 7.5904 -0.6984 0.8652 H 1 UNL1111111111 0.1684 41 H 8.8866 1.3291 -0.0455 H 1 UNL1111111111 0.1576 42 H 7.3908 2.0044 -0.6991 H 1 UNL1111111111 0.1458 43 H 7.9169 1.4222 2.2973 H 1 UNL1111111111 0.1467 44 H 6.3950 2.0527 1.6519 H 1 UNL1111111111 0.1524 45 H 7.8705 3.0182 1.5428 H 1 UNL1111111111 0.1475 46 H 7.4524 -0.3030 -1.9380 H 1 UNL1111111111 0.3157 @BOND 1 1 4 1 2 1 5 1 3 2 8 1 4 2 34 1 5 3 17 1 6 3 46 1 7 4 5 1 8 4 6 1 9 4 21 1 10 5 8 1 11 5 22 1 12 6 7 1 13 6 23 1 14 6 24 1 15 7 9 1 16 7 25 1 17 7 26 1 18 8 12 1 19 8 27 1 20 9 10 1 21 9 28 1 22 9 29 1 23 10 11 1 24 10 30 1 25 10 31 1 26 11 13 1 27 11 32 1 28 11 33 1 29 12 15 3 30 13 14 1 31 13 35 1 32 13 36 1 33 14 37 1 34 14 38 1 35 14 39 1 36 15 16 1 37 16 18 3 38 17 18 1 39 17 19 1 40 17 40 1 41 19 20 1 42 19 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1