@MOLECULE (5s)-3-{(3s)-3-[(s)-(5-acetyl-3-methyl-2-furyl)(hydroxy)methyl]-4-methyl-4-penten-1-yl}-5-(2-oxopropyl)-2(5h)-furanone 53 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4668 0.1875 1.7767 O.3 1 UNL11111111111 -0.5285 2 O 2.2178 0.0671 -0.6470 O.3 1 UNL11111111111 -0.4360 3 O -1.2194 -1.3631 0.7835 O.2 1 UNL11111111111 -0.1883 4 O 0.7033 -0.3468 -2.2377 O.2 1 UNL11111111111 -0.4077 5 O 5.4932 0.6138 1.3747 O.2 1 UNL11111111111 -0.4589 6 O 0.8118 -4.2431 0.6875 O.2 1 UNL11111111111 -0.4259 7 C -2.0333 1.3794 0.2179 C.3 1 UNL11111111111 -0.1913 8 C -1.7706 1.5475 -1.2900 C.3 1 UNL11111111111 -0.2673 9 C -3.0204 0.2070 0.4408 C.3 1 UNL11111111111 0.1441 10 C -0.5275 2.4115 -1.5608 C.3 1 UNL11111111111 -0.2665 11 C -2.5597 2.6604 0.8099 C.2 1 UNL11111111111 0.0998 12 C 0.6818 1.7833 -0.9951 C.2 1 UNL11111111111 -0.0972 13 C -2.3835 -1.0860 0.0881 C.ar 1 UNL11111111111 0.0161 14 C 2.5774 1.1690 0.2135 C.3 1 UNL11111111111 0.1291 15 C 1.5356 2.2289 -0.0621 C.2 1 UNL11111111111 -0.1882 16 C -2.6814 -2.1007 -0.7878 C.ar 1 UNL11111111111 -0.0488 17 C 1.1146 0.4157 -1.4180 C.2 1 UNL11111111111 0.5759 18 C -3.9964 2.9836 0.5781 C.3 1 UNL11111111111 -0.4646 19 C 3.9888 1.6007 -0.1583 C.3 1 UNL11111111111 -0.4278 20 C -1.7587 3.4640 1.5163 C.2 1 UNL11111111111 -0.4062 21 C -1.6388 -3.0842 -0.6306 C.ar 1 UNL11111111111 -0.1519 22 C -0.7854 -2.5979 0.3238 C.ar 1 UNL11111111111 -0.0374 23 C -3.8106 -2.1977 -1.7262 C.3 1 UNL11111111111 -0.4243 24 C 4.9676 0.5287 0.2944 C.2 1 UNL11111111111 0.5113 25 C 0.4571 -3.1101 0.9099 C.2 1 UNL11111111111 0.4952 26 C 5.2175 -0.6039 -0.6432 C.3 1 UNL11111111111 -0.5484 27 C 1.2518 -2.1661 1.7538 C.3 1 UNL11111111111 -0.5380 28 H -1.0692 1.1126 0.7240 H 1 UNL11111111111 0.1602 29 H -1.6346 0.5508 -1.7645 H 1 UNL11111111111 0.1676 30 H -2.6503 1.9983 -1.7862 H 1 UNL11111111111 0.1469 31 H -3.9744 0.3548 -0.1246 H 1 UNL11111111111 0.1622 32 H -0.4105 2.5558 -2.6584 H 1 UNL11111111111 0.1638 33 H -0.6835 3.4295 -1.1396 H 1 UNL11111111111 0.1642 34 H 2.5109 0.7644 1.2499 H 1 UNL11111111111 0.1659 35 H 1.5414 3.1662 0.4616 H 1 UNL11111111111 0.1757 36 H -4.2994 2.8248 -0.4641 H 1 UNL11111111111 0.1509 37 H -4.2406 4.0230 0.8328 H 1 UNL11111111111 0.1524 38 H -4.6360 2.3415 1.2112 H 1 UNL11111111111 0.1810 39 H 4.2385 2.5661 0.3294 H 1 UNL11111111111 0.1818 40 H 4.0724 1.7755 -1.2486 H 1 UNL11111111111 0.1783 41 H -2.7212 0.0318 2.3943 H 1 UNL11111111111 0.3214 42 H -2.0835 4.3928 1.9532 H 1 UNL11111111111 0.1481 43 H -0.7236 3.2549 1.7213 H 1 UNL11111111111 0.1437 44 H -1.5623 -4.0085 -1.1701 H 1 UNL11111111111 0.1834 45 H -3.4970 -1.9448 -2.7532 H 1 UNL11111111111 0.1639 46 H -4.2236 -3.2187 -1.7615 H 1 UNL11111111111 0.1639 47 H -4.6409 -1.5276 -1.4616 H 1 UNL11111111111 0.1533 48 H 4.2728 -1.0617 -0.9869 H 1 UNL11111111111 0.1997 49 H 5.8153 -1.3986 -0.1708 H 1 UNL11111111111 0.1827 50 H 5.7594 -0.2767 -1.5407 H 1 UNL11111111111 0.1756 51 H 1.9925 -2.7025 2.3670 H 1 UNL11111111111 0.1844 52 H 1.8141 -1.4694 1.1093 H 1 UNL11111111111 0.1879 53 H 0.6240 -1.5685 2.4260 H 1 UNL11111111111 0.1727 @BOND 1 1 9 1 2 1 41 1 3 2 14 1 4 2 17 1 5 3 13 ar 6 3 22 ar 7 4 17 2 8 5 24 2 9 6 25 2 10 7 8 1 11 7 9 1 12 7 11 1 13 7 28 1 14 8 10 1 15 8 29 1 16 8 30 1 17 9 13 1 18 9 31 1 19 10 12 1 20 10 32 1 21 10 33 1 22 11 18 1 23 11 20 2 24 12 15 2 25 12 17 1 26 13 16 ar 27 14 15 1 28 14 19 1 29 14 34 1 30 15 35 1 31 16 21 ar 32 16 23 1 33 18 36 1 34 18 37 1 35 18 38 1 36 19 24 1 37 19 39 1 38 19 40 1 39 20 42 1 40 20 43 1 41 21 22 ar 42 21 44 1 43 22 25 1 44 23 45 1 45 23 46 1 46 23 47 1 47 24 26 1 48 25 27 1 49 26 48 1 50 26 49 1 51 26 50 1 52 27 51 1 53 27 52 1 54 27 53 1