@MOLECULE 3,5-dibutyl-4-hydroxy-6-(6-oxo-5-undecanyl)-2h-pyran-2-one 68 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.2365 1.0639 1.1764 O.2 1 UNL1 -0.3818 2 O 1.9259 3.7162 0.0692 O.2 1 UNL1 -0.4188 3 O -1.2656 -2.2900 -0.5848 O.3 1 UNL1 -0.4476 4 O -1.2544 1.1092 2.7589 O.2 1 UNL1 -0.4179 5 C 1.9991 1.3593 -0.2956 C.3 1 UNL1 -0.2589 6 C 3.0289 1.3664 0.8478 C.3 1 UNL1 -0.2539 7 C 0.8136 0.5316 0.0923 C.ar 1 UNL1 0.3371 8 C 0.3405 -0.5938 -0.5147 C.ar 1 UNL1 -0.2889 9 C 1.5402 2.7918 -0.5922 C.2 1 UNL1 0.4785 10 C 3.6604 -0.0142 1.0400 C.3 1 UNL1 -0.2770 11 C 0.9581 -1.2081 -1.7257 C.3 1 UNL1 -0.2259 12 C 0.6208 2.9760 -1.7739 C.3 1 UNL1 -0.3879 13 C -0.8218 -1.2000 0.0680 C.ar 1 UNL1 0.4079 14 C -0.8449 2.9147 -1.3116 C.3 1 UNL1 -0.2543 15 C -1.4223 -0.7045 1.1941 C.ar 1 UNL1 -0.4094 16 C 1.9336 -2.3256 -1.3214 C.3 1 UNL1 -0.2645 17 C 4.6595 0.0047 2.2041 C.3 1 UNL1 -0.2456 18 C -2.6278 -1.3209 1.8157 C.3 1 UNL1 -0.2315 19 C -1.6353 1.8617 -2.0970 C.3 1 UNL1 -0.2759 20 C -0.9024 0.4844 1.7990 C.ar 1 UNL1 0.6121 21 C 2.6715 -2.8785 -2.5455 C.3 1 UNL1 -0.2536 22 C -3.8884 -0.9751 1.0065 C.3 1 UNL1 -0.2763 23 C -3.0449 1.6941 -1.5155 C.3 1 UNL1 -0.2505 24 C 5.2886 -1.3749 2.3975 C.3 1 UNL1 -0.4415 25 C -5.1036 -1.7540 1.5202 C.3 1 UNL1 -0.2505 26 C 3.6727 -3.9561 -2.1293 C.3 1 UNL1 -0.4400 27 C -3.8250 0.6301 -2.2873 C.3 1 UNL1 -0.4430 28 C -6.3475 -1.4113 0.7003 C.3 1 UNL1 -0.4403 29 H 2.4810 0.9426 -1.2171 H 1 UNL1 0.1802 30 H 2.5440 1.7104 1.7867 H 1 UNL1 0.1732 31 H 3.8105 2.1238 0.6375 H 1 UNL1 0.1565 32 H 4.1706 -0.3364 0.1132 H 1 UNL1 0.1340 33 H 2.8748 -0.7688 1.2405 H 1 UNL1 0.1423 34 H 0.1686 -1.6274 -2.3882 H 1 UNL1 0.1582 35 H 1.4776 -0.4508 -2.3453 H 1 UNL1 0.1352 36 H 0.8246 3.9597 -2.2464 H 1 UNL1 0.1705 37 H 0.8219 2.2269 -2.5610 H 1 UNL1 0.1589 38 H -1.3184 3.9085 -1.4284 H 1 UNL1 0.1466 39 H -0.9070 2.7030 -0.2239 H 1 UNL1 0.1588 40 H 2.6613 -1.9474 -0.5798 H 1 UNL1 0.1404 41 H 1.3779 -3.1359 -0.8114 H 1 UNL1 0.1468 42 H 5.4473 0.7587 2.0188 H 1 UNL1 0.1340 43 H 4.1496 0.3218 3.1346 H 1 UNL1 0.1413 44 H -2.5089 -2.4186 1.9123 H 1 UNL1 0.1343 45 H -2.7525 -0.9614 2.8632 H 1 UNL1 0.1711 46 H -1.6974 2.1468 -3.1628 H 1 UNL1 0.1356 47 H -1.1074 0.8884 -2.0739 H 1 UNL1 0.1424 48 H 1.9460 -3.2957 -3.2692 H 1 UNL1 0.1339 49 H 3.1958 -2.0626 -3.0774 H 1 UNL1 0.1312 50 H -4.0814 0.1145 1.0748 H 1 UNL1 0.1527 51 H -3.7315 -1.1756 -0.0692 H 1 UNL1 0.1331 52 H -2.9826 1.4140 -0.4458 H 1 UNL1 0.1400 53 H -3.5871 2.6579 -1.5432 H 1 UNL1 0.1372 54 H 4.5294 -2.1346 2.6155 H 1 UNL1 0.1436 55 H 5.8327 -1.6980 1.5038 H 1 UNL1 0.1389 56 H 5.9991 -1.3735 3.2316 H 1 UNL1 0.1411 57 H -4.9114 -2.8417 1.4782 H 1 UNL1 0.1279 58 H -5.2792 -1.5189 2.5881 H 1 UNL1 0.1404 59 H -2.0868 -2.6752 -0.1672 H 1 UNL1 0.3422 60 H 4.4236 -3.5606 -1.4363 H 1 UNL1 0.1432 61 H 4.2055 -4.3606 -2.9966 H 1 UNL1 0.1393 62 H 3.1734 -4.7945 -1.6303 H 1 UNL1 0.1439 63 H -4.8136 0.4637 -1.8450 H 1 UNL1 0.1407 64 H -3.2974 -0.3303 -2.2911 H 1 UNL1 0.1413 65 H -3.9769 0.9239 -3.3318 H 1 UNL1 0.1420 66 H -6.5803 -0.3412 0.7552 H 1 UNL1 0.1464 67 H -7.2259 -1.9560 1.0637 H 1 UNL1 0.1407 68 H -6.2168 -1.6665 -0.3568 H 1 UNL1 0.1398 @BOND 1 65 27 1 2 48 21 1 3 46 19 1 4 49 21 1 5 61 26 1 6 37 12 1 7 21 26 1 8 21 16 1 9 34 11 1 10 35 11 1 11 64 27 1 12 27 63 1 13 27 23 1 14 36 12 1 15 26 62 1 16 26 60 1 17 19 47 1 18 19 23 1 19 19 14 1 20 12 14 1 21 12 9 1 22 11 16 1 23 11 8 1 24 53 23 1 25 23 52 1 26 38 14 1 27 16 41 1 28 16 40 1 29 14 39 1 30 29 5 1 31 9 5 1 32 9 2 2 33 3 59 1 34 3 13 1 35 8 13 ar 36 8 7 ar 37 68 28 1 38 5 7 1 39 5 6 1 40 51 22 1 41 13 15 ar 42 7 1 ar 43 32 10 1 44 31 6 1 45 28 66 1 46 28 67 1 47 28 25 1 48 6 10 1 49 6 30 1 50 22 50 1 51 22 25 1 52 22 18 1 53 10 33 1 54 10 17 1 55 1 20 ar 56 15 20 ar 57 15 18 1 58 57 25 1 59 55 24 1 60 25 58 1 61 20 4 2 62 18 44 1 63 18 45 1 64 42 17 1 65 17 24 1 66 17 43 1 67 24 54 1 68 24 56 1