@MOLECULE 2-[(2e)-3,7-dimethyl-2,6-octadien-1-yl]-5-{(e)-2-[(2s,4as,9as)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1h-xanthen-7-yl]vinyl}-1,3-benzenediol 86 89 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -8.4831 -1.2821 -0.8322 C.3 1 UNL1 0.1313 2 C -6.2453 -0.2812 0.7951 C.3 1 UNL1 0.2784 3 C -6.0610 -0.6920 -0.6817 C.3 1 UNL1 -0.1910 4 C -2.3645 0.1143 -0.7339 C.ar 1 UNL1 -0.1974 5 C -2.0672 2.0450 0.7015 C.ar 1 UNL1 -0.2703 6 C 3.0002 2.7087 0.0521 C.ar 1 UNL1 -0.3336 7 C 2.8302 0.4550 -0.8192 C.ar 1 UNL1 -0.3302 8 C 6.3826 1.7204 -1.4562 C.3 1 UNL1 -0.2366 9 C 8.7510 -1.1447 -0.3291 C.3 1 UNL1 -0.2888 10 C 7.8749 -2.4053 -0.1739 C.3 1 UNL1 -0.2545 11 C -5.7471 -1.2536 1.8590 C.3 1 UNL1 -0.4913 12 C -6.8016 -3.1593 -0.5575 C.3 1 UNL1 -0.4518 13 C -6.9479 -1.9014 -2.6998 C.3 1 UNL1 -0.4650 14 C -3.2717 3.8772 2.4662 C.3 1 UNL1 -0.2161 15 C 8.3649 -0.2832 -2.6709 C.3 1 UNL1 -0.4605 16 C 6.7411 -2.1983 2.5908 C.3 1 UNL1 -0.4558 17 C 8.3769 -3.9702 3.3380 C.3 1 UNL1 -0.4601 18 H -10.2633 -2.1501 -0.9700 H 1 UNL1 0.3101 19 H 5.6315 -0.5811 -1.9195 H 1 UNL1 0.3422 20 H 5.9408 3.8692 -0.3189 H 1 UNL1 0.3270 21 C -1.5464 1.1093 -0.2057 C.ar 1 UNL1 0.0047 22 C -3.3959 1.9597 1.0889 C.ar 1 UNL1 0.1593 23 C 2.2484 1.5587 -0.1955 C.ar 1 UNL1 0.1246 24 C 4.3369 2.7403 -0.3531 C.ar 1 UNL1 0.3402 25 C 4.9618 1.6659 -0.9987 C.ar 1 UNL1 -0.3140 26 C 4.1736 0.5237 -1.2011 C.ar 1 UNL1 0.3522 27 C -8.6755 -0.9236 0.6481 C.3 1 UNL1 -0.3285 28 C -7.6933 0.1689 1.0619 C.3 1 UNL1 -0.3067 29 C -4.5867 -1.0417 -0.9250 C.3 1 UNL1 -0.2700 30 O -9.3353 -2.3645 -1.1727 O.3 1 UNL1 -0.5654 31 O 4.6465 -0.5983 -1.7916 O.3 1 UNL1 -0.4797 32 O 4.9807 3.9000 -0.0720 O.3 1 UNL1 -0.4711 33 C 8.0526 -0.1582 -1.2194 C.2 1 UNL1 0.0328 34 C 7.8519 -3.1255 2.2227 C.2 1 UNL1 0.0650 35 O -4.0308 2.7853 1.9642 O.3 1 UNL1 -0.2718 36 C -4.2221 0.9343 0.5656 C.ar 1 UNL1 0.1365 37 C -3.7062 0.0221 -0.3517 C.ar 1 UNL1 -0.0675 38 C -0.1426 1.1652 -0.6087 C.2 1 UNL1 -0.1211 39 C 0.8467 1.5172 0.2237 C.2 1 UNL1 -0.1811 40 C 7.2070 0.7354 -0.6897 C.2 1 UNL1 -0.2422 41 C 8.3549 -3.2168 0.9839 C.2 1 UNL1 -0.2440 42 O -5.5137 0.9528 0.9830 O.3 1 UNL1 -0.3434 43 C -7.0469 -1.7790 -1.1674 C.3 1 UNL1 0.0823 44 H -6.2811 0.2346 -1.2839 H 1 UNL1 0.1595 45 H -9.7138 -0.5894 0.8274 H 1 UNL1 0.1393 46 H -8.5448 -1.8292 1.2717 H 1 UNL1 0.1570 47 H -8.7553 -0.4208 -1.4830 H 1 UNL1 0.1146 48 H -7.8177 0.4265 2.1308 H 1 UNL1 0.1572 49 H -7.8940 1.1106 0.5122 H 1 UNL1 0.1588 50 H -4.3341 -2.0268 -0.4797 H 1 UNL1 0.1590 51 H -4.4003 -1.1530 -2.0135 H 1 UNL1 0.1572 52 H -1.9616 -0.6020 -1.4466 H 1 UNL1 0.1596 53 H -1.4216 2.8293 1.0855 H 1 UNL1 0.1685 54 H -6.4288 -2.0987 1.9967 H 1 UNL1 0.1568 55 H -4.7554 -1.6540 1.6195 H 1 UNL1 0.1609 56 H -5.6540 -0.7396 2.8266 H 1 UNL1 0.1647 57 H 0.0600 0.8872 -1.6468 H 1 UNL1 0.1598 58 H 0.6646 1.7936 1.2636 H 1 UNL1 0.1642 59 H 2.5659 3.5737 0.5430 H 1 UNL1 0.1808 60 H 2.2647 -0.4540 -1.0025 H 1 UNL1 0.1841 61 H 6.4302 1.5466 -2.5557 H 1 UNL1 0.1539 62 H 6.8202 2.7378 -1.3334 H 1 UNL1 0.1419 63 H 7.0474 0.7794 0.3893 H 1 UNL1 0.1602 64 H -7.5310 -3.8848 -0.9480 H 1 UNL1 0.1644 65 H -5.8027 -3.5375 -0.7934 H 1 UNL1 0.1406 66 H -6.9156 -3.1589 0.5302 H 1 UNL1 0.1453 67 H -7.7562 -2.5399 -3.0832 H 1 UNL1 0.1632 68 H -7.0325 -0.9315 -3.1980 H 1 UNL1 0.1419 69 H -6.0019 -2.3565 -3.0072 H 1 UNL1 0.1446 70 H -2.4295 3.5254 3.0693 H 1 UNL1 0.1333 71 H -2.9397 4.5345 1.6568 H 1 UNL1 0.1351 72 H -4.0079 4.3921 3.0986 H 1 UNL1 0.1521 73 H 8.9544 -0.7076 0.6697 H 1 UNL1 0.1543 74 H 9.7449 -1.4220 -0.7280 H 1 UNL1 0.1477 75 H 9.3391 0.1798 -2.8956 H 1 UNL1 0.1638 76 H 8.4321 -1.3357 -2.9841 H 1 UNL1 0.1594 77 H 7.6273 0.2001 -3.3246 H 1 UNL1 0.1508 78 H 6.8112 -2.1146 -0.0455 H 1 UNL1 0.1507 79 H 7.9021 -3.0028 -1.1062 H 1 UNL1 0.1391 80 H 9.1684 -3.8989 0.7525 H 1 UNL1 0.1450 81 H 5.7902 -2.5244 2.1415 H 1 UNL1 0.1626 82 H 6.5809 -2.1349 3.6740 H 1 UNL1 0.1506 83 H 6.9309 -1.1756 2.2331 H 1 UNL1 0.1578 84 H 9.1547 -4.6725 3.0117 H 1 UNL1 0.1502 85 H 8.8153 -3.3491 4.1321 H 1 UNL1 0.1556 86 H 7.5743 -4.5670 3.7944 H 1 UNL1 0.1565 @BOND 1 77 15 1 2 68 13 1 3 67 13 1 4 69 13 1 5 76 15 1 6 75 15 1 7 13 43 1 8 15 33 1 9 61 8 1 10 51 29 1 11 19 31 1 12 31 26 1 13 57 38 1 14 47 1 1 15 8 62 1 16 8 25 1 17 8 40 1 18 52 4 1 19 44 3 1 20 33 40 2 21 33 9 1 22 26 25 ar 23 26 7 ar 24 30 18 1 25 30 1 1 26 43 1 1 27 43 3 1 28 43 12 1 29 79 10 1 30 60 7 1 31 25 24 ar 32 64 12 1 33 29 3 1 34 29 50 1 35 29 37 1 36 1 27 1 37 7 23 ar 38 65 12 1 39 4 37 ar 40 4 21 ar 41 74 9 1 42 40 63 1 43 3 2 1 44 38 21 1 45 38 39 2 46 12 66 1 47 24 32 1 48 24 6 ar 49 37 36 ar 50 9 10 1 51 9 73 1 52 20 32 1 53 21 5 ar 54 23 6 ar 55 23 39 1 56 10 78 1 57 10 41 1 58 6 59 1 59 39 58 1 60 49 28 1 61 36 42 1 62 36 22 ar 63 27 45 1 64 27 28 1 65 27 46 1 66 5 53 1 67 5 22 ar 68 80 41 1 69 2 42 1 70 2 28 1 71 2 11 1 72 41 34 2 73 28 48 1 74 22 35 1 75 55 11 1 76 71 14 1 77 11 54 1 78 11 56 1 79 35 14 1 80 81 16 1 81 34 16 1 82 34 17 1 83 83 16 1 84 14 70 1 85 14 72 1 86 16 82 1 87 84 17 1 88 17 86 1 89 17 85 1