@MOLECULE (2r)-2,5,7,8-tetramethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]-3,4-dihydro-2h-thiochromen-6-yl acetate 86 87 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.2260 -1.5056 0.0635 C.3 1 UNL1 0.0630 2 C 2.6804 -0.1309 -0.3290 C.3 1 UNL1 -0.0800 3 C 7.7122 0.5183 -0.0978 C.3 1 UNL1 -0.0787 4 C -0.8676 -1.6945 -0.6345 C.3 1 UNL1 -0.2968 5 C 0.2785 -0.8836 -0.0158 C.3 1 UNL1 -0.2659 6 C 1.5792 -1.1023 -0.8015 C.3 1 UNL1 -0.2898 7 C 4.0528 -0.6197 -0.8334 C.3 1 UNL1 -0.2922 8 C 5.2007 0.1129 -0.1268 C.3 1 UNL1 -0.2692 9 C 6.5536 -0.2730 -0.7375 C.3 1 UNL1 -0.2906 10 C 9.0546 -0.1082 -0.5278 C.3 1 UNL1 -0.2899 11 C 10.2200 0.4108 0.3244 C.3 1 UNL1 -0.2696 12 C 11.5441 -0.2128 -0.1340 C.3 1 UNL1 -0.2897 13 C 12.7857 -0.0957 2.0732 C.3 1 UNL1 -0.4533 14 C 14.0481 -0.0043 -0.0947 C.3 1 UNL1 -0.4576 15 C 7.6491 1.9936 -0.5116 C.3 1 UNL1 -0.4506 16 C 2.3926 1.2863 -0.8410 C.3 1 UNL1 -0.4513 17 C -4.2539 2.7840 -0.0268 C.3 1 UNL1 -0.4417 18 C -7.1645 2.9638 0.3836 C.3 1 UNL1 -0.4269 19 C -7.4732 -2.0068 0.5794 C.3 1 UNL1 -0.4321 20 C -2.1337 -1.8274 1.5498 C.3 1 UNL1 -0.4626 21 C -10.8134 0.5717 0.4088 C.3 1 UNL1 -0.5145 22 C -5.0815 1.5494 0.1138 C.ar 1 UNL1 0.0221 23 C -6.4623 1.6513 0.3154 C.ar 1 UNL1 -0.0381 24 C -7.1895 0.4671 0.4635 C.ar 1 UNL1 0.1688 25 C -6.6180 -0.8013 0.3920 C.ar 1 UNL1 -0.0448 26 O -9.1773 0.0674 -1.3061 O.2 1 UNL1 -0.4717 27 C -3.2763 -2.3685 -0.6423 C.3 1 UNL1 -0.3001 28 C -4.6631 -2.2713 -0.0026 C.3 1 UNL1 -0.2669 29 C -9.4585 0.3665 -0.1801 C.2 1 UNL1 0.6215 30 O -8.5278 0.5844 0.8000 O.3 1 UNL1 -0.4066 31 C -5.2393 -0.8937 0.1366 C.ar 1 UNL1 -0.0144 32 C -4.4881 0.2774 0.0388 C.ar 1 UNL1 -0.1139 33 C 12.7470 0.3879 0.6186 C.3 1 UNL1 -0.0590 34 S -2.7343 0.2640 -0.1840 S.3 1 UNL1 -0.0379 35 H -3.3426 -2.1009 -1.7184 H 1 UNL1 0.1590 36 H -2.9514 -3.4293 -0.6306 H 1 UNL1 0.1429 37 H -5.3578 -2.8934 -0.6151 H 1 UNL1 0.1580 38 H -4.6444 -2.7532 1.0010 H 1 UNL1 0.1538 39 H -0.6025 -2.7716 -0.6041 H 1 UNL1 0.1424 40 H -0.9530 -1.4473 -1.7130 H 1 UNL1 0.1522 41 H 0.0322 0.1955 -0.0018 H 1 UNL1 0.1530 42 H 0.4298 -1.1709 1.0414 H 1 UNL1 0.1366 43 H 1.4026 -0.9667 -1.8841 H 1 UNL1 0.1406 44 H 1.9150 -2.1481 -0.6782 H 1 UNL1 0.1326 45 H 2.6940 -0.1185 0.7867 H 1 UNL1 0.1315 46 H 4.1522 -1.7082 -0.6657 H 1 UNL1 0.1347 47 H 4.1231 -0.4753 -1.9268 H 1 UNL1 0.1388 48 H 5.0523 1.2069 -0.2028 H 1 UNL1 0.1397 49 H 5.1908 -0.1191 0.9541 H 1 UNL1 0.1342 50 H 6.5414 -0.0999 -1.8291 H 1 UNL1 0.1386 51 H 6.7209 -1.3583 -0.6049 H 1 UNL1 0.1354 52 H 7.6240 0.4491 1.0122 H 1 UNL1 0.1314 53 H 8.9997 -1.2098 -0.4413 H 1 UNL1 0.1356 54 H 9.2410 0.1019 -1.5967 H 1 UNL1 0.1386 55 H 10.2801 1.5130 0.2564 H 1 UNL1 0.1368 56 H 10.0397 0.1819 1.3910 H 1 UNL1 0.1361 57 H 11.5187 -1.3082 0.0073 H 1 UNL1 0.1382 58 H 11.6715 -0.0524 -1.2215 H 1 UNL1 0.1368 59 H 12.6576 1.5008 0.6110 H 1 UNL1 0.1284 60 H 13.6487 0.3174 2.6057 H 1 UNL1 0.1404 61 H 11.8855 0.2072 2.6193 H 1 UNL1 0.1425 62 H 12.8542 -1.1872 2.1302 H 1 UNL1 0.1437 63 H 14.0673 0.3683 -1.1242 H 1 UNL1 0.1412 64 H 14.9222 0.4070 0.4206 H 1 UNL1 0.1422 65 H 14.1705 -1.0918 -0.1329 H 1 UNL1 0.1441 66 H 6.7105 2.4584 -0.1911 H 1 UNL1 0.1408 67 H 8.4667 2.5698 -0.0661 H 1 UNL1 0.1423 68 H 7.7188 2.1080 -1.5984 H 1 UNL1 0.1436 69 H 1.4139 1.6444 -0.5005 H 1 UNL1 0.1484 70 H 3.1423 2.0007 -0.4863 H 1 UNL1 0.1388 71 H 2.3926 1.3248 -1.9356 H 1 UNL1 0.1434 72 H -3.7512 2.8259 -1.0071 H 1 UNL1 0.1686 73 H -4.8359 3.7104 0.0548 H 1 UNL1 0.1530 74 H -3.4762 2.8436 0.7522 H 1 UNL1 0.1682 75 H -7.0559 3.5229 -0.5585 H 1 UNL1 0.1595 76 H -8.2427 2.8574 0.5692 H 1 UNL1 0.1577 77 H -6.7692 3.5885 1.1985 H 1 UNL1 0.1578 78 H -6.9749 -2.7867 1.1710 H 1 UNL1 0.1537 79 H -8.4104 -1.7741 1.1065 H 1 UNL1 0.1591 80 H -7.7513 -2.4424 -0.3946 H 1 UNL1 0.1676 81 H -1.8204 -2.8668 1.7081 H 1 UNL1 0.1471 82 H -1.4079 -1.1887 2.0708 H 1 UNL1 0.1579 83 H -3.0920 -1.6931 2.0696 H 1 UNL1 0.1588 84 H -11.5098 -0.2065 0.0604 H 1 UNL1 0.1842 85 H -10.8051 0.5556 1.5096 H 1 UNL1 0.1855 86 H -11.2244 1.5446 0.0961 H 1 UNL1 0.1851 @BOND 1 71 16 1 2 47 7 1 3 43 6 1 4 50 9 1 5 35 27 1 6 40 4 1 7 68 15 1 8 54 10 1 9 26 29 2 10 58 12 1 11 63 14 1 12 72 17 1 13 16 69 1 14 16 70 1 15 16 2 1 16 7 46 1 17 7 2 1 18 7 8 1 19 6 44 1 20 6 2 1 21 6 5 1 22 9 51 1 23 9 8 1 24 9 3 1 25 27 36 1 26 27 28 1 27 27 1 1 28 4 39 1 29 4 5 1 30 4 1 1 31 37 28 1 32 75 18 1 33 10 53 1 34 10 3 1 35 10 11 1 36 15 66 1 37 15 3 1 38 15 67 1 39 80 19 1 40 2 45 1 41 48 8 1 42 34 32 1 43 34 1 1 44 29 21 1 45 29 30 1 46 12 57 1 47 12 11 1 48 12 33 1 49 65 14 1 50 8 49 1 51 3 52 1 52 14 64 1 53 14 33 1 54 17 73 1 55 17 22 1 56 17 74 1 57 5 41 1 58 5 42 1 59 28 31 1 60 28 38 1 61 32 22 ar 62 32 31 ar 63 84 21 1 64 1 20 1 65 86 21 1 66 22 23 ar 67 31 25 ar 68 55 11 1 69 23 18 1 70 23 24 ar 71 11 56 1 72 18 76 1 73 18 77 1 74 25 24 ar 75 25 19 1 76 21 85 1 77 24 30 1 78 19 79 1 79 19 78 1 80 59 33 1 81 33 13 1 82 20 81 1 83 20 83 1 84 20 82 1 85 13 62 1 86 13 60 1 87 13 61 1