@MOLECULE (4s,6s)-4,6-dimethyl-3,7-dioxo-5-nonanyl 6-(6-ethyl-3,5-dimethyl-4-oxo-4h-pyran-2-yl)-3-hydroxy-2,2,4-trimethyl-5-oxohexanoate 81 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.6634 -0.6088 0.5562 O.3 1 UNL1 -0.4327 2 O -1.8089 3.4112 0.9617 O.3 1 UNL1 -0.5539 3 O -2.4376 1.2433 -0.6900 O.2 1 UNL1 -0.5675 4 O 2.0926 1.9790 1.0802 O.2 1 UNL1 -0.4453 5 O -5.8726 0.5736 0.7551 O.2 1 UNL1 -0.4390 6 O -0.6657 -1.4491 -1.2535 O.2 1 UNL1 -0.4783 7 O 3.2433 -0.6857 0.0187 O.2 1 UNL1 -0.2800 8 O 6.7683 0.7553 -1.3410 O.2 1 UNL1 -0.4758 9 C -1.3389 1.1184 1.4816 C.3 1 UNL1 -0.0342 10 C -0.7385 2.5132 1.1120 C.3 1 UNL1 0.1669 11 C 0.1387 2.5271 -0.1597 C.3 1 UNL1 -0.2704 12 C -3.3311 -1.2809 -0.5198 C.3 1 UNL1 0.1323 13 C -2.6165 -2.6453 -0.5859 C.3 1 UNL1 -0.2461 14 C -4.8183 -1.3646 -0.1498 C.3 1 UNL1 -0.2520 15 C -2.1801 0.6321 0.3208 C.2 1 UNL1 0.6209 16 C -2.2704 1.2958 2.6851 C.3 1 UNL1 -0.4444 17 C -0.2546 0.0943 1.7989 C.3 1 UNL1 -0.4622 18 C 1.4475 1.8050 0.0795 C.2 1 UNL1 0.4907 19 C 0.4927 3.9715 -0.5226 C.3 1 UNL1 -0.4245 20 C -3.0387 -3.4239 -1.8267 C.3 1 UNL1 -0.4382 21 C -5.0292 -1.9389 1.2497 C.3 1 UNL1 -0.4225 22 C -1.1132 -2.4024 -0.6680 C.2 1 UNL1 0.5011 23 C -5.4314 0.0352 -0.2258 C.2 1 UNL1 0.4690 24 C 1.8831 0.8651 -1.0229 C.3 1 UNL1 -0.4207 25 C -0.2321 -3.4147 0.0156 C.3 1 UNL1 -0.3684 26 C -5.4609 0.6877 -1.5838 C.3 1 UNL1 -0.3737 27 C 3.2799 0.4086 -0.8016 C.ar 1 UNL1 0.2528 28 C 4.4196 0.9390 -1.2855 C.ar 1 UNL1 -0.2367 29 C 1.1698 -3.4056 -0.5832 C.3 1 UNL1 -0.4182 30 C -6.5435 1.7602 -1.6441 C.3 1 UNL1 -0.4112 31 C 4.4260 -1.1716 0.5095 C.ar 1 UNL1 0.2344 32 C 5.7134 0.3614 -0.8905 C.ar 1 UNL1 0.4848 33 C 5.6294 -0.7238 0.1005 C.ar 1 UNL1 -0.2495 34 C 4.4388 2.1186 -2.1872 C.3 1 UNL1 -0.4084 35 C 4.1085 -2.2268 1.5153 C.3 1 UNL1 -0.2759 36 C 6.9093 -1.2700 0.6195 C.3 1 UNL1 -0.4106 37 C 3.4104 -1.5988 2.7222 C.3 1 UNL1 -0.4251 38 H -0.1792 2.9285 1.9851 H 1 UNL1 0.1657 39 H -0.4251 2.0679 -1.0097 H 1 UNL1 0.1844 40 H -3.1755 -0.7250 -1.4775 H 1 UNL1 0.1660 41 H -5.3381 -2.0141 -0.8943 H 1 UNL1 0.1617 42 H -2.8532 -3.2266 0.3370 H 1 UNL1 0.1683 43 H -1.7099 1.5835 3.5829 H 1 UNL1 0.1607 44 H -2.8215 0.3759 2.9160 H 1 UNL1 0.1559 45 H -3.0152 2.0883 2.5098 H 1 UNL1 0.1753 46 H 0.5379 0.5326 2.4241 H 1 UNL1 0.1755 47 H 0.2232 -0.3076 0.8961 H 1 UNL1 0.1576 48 H -0.6685 -0.7627 2.3460 H 1 UNL1 0.1575 49 H 1.1359 4.4329 0.2396 H 1 UNL1 0.1604 50 H -0.4124 4.5931 -0.5879 H 1 UNL1 0.1676 51 H 1.0073 4.0350 -1.4866 H 1 UNL1 0.1418 52 H -2.5097 -4.3822 -1.9021 H 1 UNL1 0.1515 53 H -4.1120 -3.6510 -1.8155 H 1 UNL1 0.1559 54 H -2.8307 -2.8630 -2.7490 H 1 UNL1 0.1625 55 H -4.7366 -2.9906 1.3157 H 1 UNL1 0.1367 56 H -6.0827 -1.8632 1.5545 H 1 UNL1 0.1594 57 H -4.4535 -1.3750 1.9993 H 1 UNL1 0.1675 58 H -2.3528 3.1686 0.1764 H 1 UNL1 0.3363 59 H 1.7769 1.3546 -2.0190 H 1 UNL1 0.1978 60 H 1.1763 -0.0053 -1.0683 H 1 UNL1 0.2160 61 H -0.6715 -4.4290 -0.0449 H 1 UNL1 0.1577 62 H -0.1870 -3.1730 1.1000 H 1 UNL1 0.1718 63 H -4.4636 1.1529 -1.7767 H 1 UNL1 0.1943 64 H -5.6063 -0.0564 -2.3881 H 1 UNL1 0.1522 65 H 1.8216 -4.1373 -0.0948 H 1 UNL1 0.1404 66 H 1.1537 -3.6406 -1.6548 H 1 UNL1 0.1510 67 H 1.6393 -2.4136 -0.4875 H 1 UNL1 0.1702 68 H -6.4000 2.5099 -0.8516 H 1 UNL1 0.1637 69 H -6.5348 2.2847 -2.6054 H 1 UNL1 0.1419 70 H -7.5426 1.3343 -1.4981 H 1 UNL1 0.1448 71 H 5.4365 2.2592 -2.6403 H 1 UNL1 0.1790 72 H 4.2158 3.0471 -1.6398 H 1 UNL1 0.1573 73 H 3.7241 2.0296 -3.0153 H 1 UNL1 0.1451 74 H 3.4613 -3.0075 1.0616 H 1 UNL1 0.1578 75 H 5.0351 -2.7497 1.8330 H 1 UNL1 0.1647 76 H 7.0090 -2.3465 0.4269 H 1 UNL1 0.1468 77 H 7.0165 -1.1037 1.7008 H 1 UNL1 0.1514 78 H 7.7782 -0.7832 0.1374 H 1 UNL1 0.1822 79 H 4.0357 -0.8254 3.1882 H 1 UNL1 0.1580 80 H 3.1811 -2.3487 3.4861 H 1 UNL1 0.1413 81 H 2.4690 -1.1132 2.4308 H 1 UNL1 0.1587 @BOND 1 73 34 1 2 54 20 1 3 71 34 1 4 69 30 1 5 64 26 1 6 34 72 1 7 34 28 1 8 59 24 1 9 52 20 1 10 20 53 1 11 20 13 1 12 63 26 1 13 66 29 1 14 30 26 1 15 30 70 1 16 30 68 1 17 26 23 1 18 51 19 1 19 40 12 1 20 8 32 2 21 28 32 ar 22 28 27 ar 23 6 22 2 24 60 24 1 25 24 27 1 26 24 18 1 27 39 11 1 28 41 14 1 29 32 33 ar 30 27 7 ar 31 3 15 2 32 22 13 1 33 22 25 1 34 50 19 1 35 13 12 1 36 13 42 1 37 29 67 1 38 29 65 1 39 29 25 1 40 19 11 1 41 19 49 1 42 12 14 1 43 12 1 1 44 23 14 1 45 23 5 2 46 11 18 1 47 11 10 1 48 14 21 1 49 61 25 1 50 25 62 1 51 7 31 ar 52 18 4 2 53 33 31 ar 54 33 36 1 55 78 36 1 56 58 2 1 57 15 1 1 58 15 9 1 59 76 36 1 60 31 35 1 61 36 77 1 62 47 17 1 63 2 10 1 64 74 35 1 65 10 9 1 66 10 38 1 67 21 55 1 68 21 56 1 69 21 57 1 70 9 17 1 71 9 16 1 72 35 75 1 73 35 37 1 74 17 48 1 75 17 46 1 76 81 37 1 77 45 16 1 78 16 44 1 79 16 43 1 80 37 79 1 81 37 80 1