@MOLECULE (2s,3s,4e)-2-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodecahydropyrano[3,2-a]xanthen-9-yl]-4-methyl-4-hexen-3-yl acetate 80 83 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.5158 -0.4470 0.8039 O.3 1 UNL11 -0.4135 2 O 0.1317 -1.5367 0.7158 O.2 1 UNL11 -0.3167 3 O 1.1864 1.7253 -1.3635 O.3 1 UNL11 -0.5569 4 O 7.7265 0.5107 -0.8746 O.3 1 UNL11 -0.5705 5 O -1.1452 1.0921 -2.9995 O.2 1 UNL11 -0.4082 6 O -2.4192 -2.0039 1.1428 O.2 1 UNL11 -0.3407 7 O -4.7023 0.8242 1.1503 O.3 1 UNL11 -0.4497 8 O -5.2334 2.9318 0.5670 O.2 1 UNL11 -0.5063 9 C 3.4388 -0.0139 -0.3711 C.3 1 UNL11 0.0518 10 C 1.9185 -0.1737 -0.1575 C.3 1 UNL11 -0.2495 11 C 1.5160 -1.6080 0.2310 C.3 1 UNL11 0.2845 12 C 4.1087 -0.5048 0.9420 C.3 1 UNL11 0.0885 13 C 3.8259 1.4774 -0.4923 C.3 1 UNL11 -0.2843 14 C 2.2706 -2.0960 1.4768 C.3 1 UNL11 -0.3145 15 C 3.7803 -1.9666 1.2617 C.3 1 UNL11 -0.2961 16 C 1.0475 0.3167 -1.3372 C.3 1 UNL11 0.2091 17 C 5.3498 1.6423 -0.4761 C.3 1 UNL11 -0.3159 18 C 3.9726 -0.7638 -1.5903 C.3 1 UNL11 -0.4624 19 C 5.9954 0.8888 0.6919 C.3 1 UNL11 0.0860 20 C 1.4928 -2.6653 -0.8664 C.3 1 UNL11 -0.4966 21 C -0.3802 -0.0892 -1.1124 C.2 1 UNL11 -0.3981 22 C 7.5308 0.7180 0.5128 C.3 1 UNL11 0.3186 23 C -0.7206 -0.9191 -0.1013 C.2 1 UNL11 0.2145 24 C -1.4041 0.4385 -2.0154 C.2 1 UNL11 0.4635 25 C -2.1492 -1.2668 0.2313 C.2 1 UNL11 0.3909 26 C 8.0538 -0.4876 1.2941 C.3 1 UNL11 -0.5029 27 C 8.2602 2.0078 0.9091 C.3 1 UNL11 -0.5088 28 C -3.1773 -0.6556 -0.6565 C.2 1 UNL11 -0.0533 29 C -2.8212 0.1273 -1.6816 C.2 1 UNL11 -0.2362 30 C -4.5983 -0.9937 -0.3190 C.3 1 UNL11 -0.1252 31 C -5.3889 0.2979 0.0053 C.3 1 UNL11 0.1218 32 C -5.2516 -1.7455 -1.4811 C.3 1 UNL11 -0.4406 33 C -6.8083 -0.0040 0.4043 C.2 1 UNL11 -0.0608 34 C -6.9952 -0.6757 1.7207 C.3 1 UNL11 -0.4415 35 C -7.8193 0.3143 -0.4145 C.2 1 UNL11 -0.1477 36 C -4.7531 2.1654 1.3595 C.2 1 UNL11 0.6339 37 C -9.2448 0.0073 -0.1228 C.3 1 UNL11 -0.4386 38 C -4.1124 2.4800 2.6678 C.3 1 UNL11 -0.5096 39 H 1.6503 0.4852 0.7163 H 1 UNL11 0.1686 40 H 3.8088 0.1488 1.7943 H 1 UNL11 0.1140 41 H 3.4152 1.9010 -1.4320 H 1 UNL11 0.1711 42 H 3.3575 2.0670 0.3148 H 1 UNL11 0.1369 43 H 1.9960 -3.1426 1.7068 H 1 UNL11 0.1579 44 H 1.9519 -1.5120 2.3635 H 1 UNL11 0.1587 45 H 4.3370 -2.2887 2.1621 H 1 UNL11 0.1527 46 H 4.1349 -2.6257 0.4474 H 1 UNL11 0.1572 47 H 1.4367 -0.0137 -2.3281 H 1 UNL11 0.1543 48 H 5.7673 1.2763 -1.4386 H 1 UNL11 0.1775 49 H 5.6208 2.7112 -0.4269 H 1 UNL11 0.1398 50 H 3.6487 -0.2931 -2.5243 H 1 UNL11 0.1498 51 H 5.0770 -0.7575 -1.5849 H 1 UNL11 0.1772 52 H 3.6755 -1.8125 -1.6160 H 1 UNL11 0.1393 53 H 5.7842 1.3995 1.6598 H 1 UNL11 0.1140 54 H 1.1668 -2.2648 -1.8336 H 1 UNL11 0.1649 55 H 2.4806 -3.1206 -1.0137 H 1 UNL11 0.1678 56 H 0.8049 -3.4820 -0.6028 H 1 UNL11 0.1669 57 H 0.3453 2.1798 -1.1731 H 1 UNL11 0.3253 58 H 9.1446 -0.5473 1.2826 H 1 UNL11 0.1437 59 H 7.7230 -0.4607 2.3380 H 1 UNL11 0.1601 60 H 7.6565 -1.4202 0.8635 H 1 UNL11 0.1754 61 H 8.0964 2.2599 1.9606 H 1 UNL11 0.1525 62 H 9.3400 1.9166 0.7531 H 1 UNL11 0.1522 63 H 7.9185 2.8510 0.2958 H 1 UNL11 0.1624 64 H 8.6201 0.1735 -1.0588 H 1 UNL11 0.3154 65 H -3.5504 0.5911 -2.3509 H 1 UNL11 0.1872 66 H -4.6299 -1.6475 0.5969 H 1 UNL11 0.1835 67 H -5.3280 1.0363 -0.8279 H 1 UNL11 0.1536 68 H -5.3279 -1.1291 -2.3834 H 1 UNL11 0.1516 69 H -6.2669 -2.0706 -1.2200 H 1 UNL11 0.1559 70 H -4.6792 -2.6454 -1.7388 H 1 UNL11 0.1547 71 H -7.8261 -0.2321 2.2886 H 1 UNL11 0.1550 72 H -6.1023 -0.6038 2.3602 H 1 UNL11 0.1651 73 H -7.2175 -1.7455 1.5947 H 1 UNL11 0.1541 74 H -7.6453 0.8260 -1.3635 H 1 UNL11 0.1487 75 H -9.8664 0.0318 -1.0278 H 1 UNL11 0.1488 76 H -9.6677 0.7390 0.5837 H 1 UNL11 0.1602 77 H -9.3723 -0.9868 0.3294 H 1 UNL11 0.1527 78 H -4.1823 1.6435 3.3807 H 1 UNL11 0.1845 79 H -3.0427 2.7056 2.5339 H 1 UNL11 0.1871 80 H -4.5828 3.3628 3.1285 H 1 UNL11 0.1837 @BOND 1 1 12 1 2 1 19 1 3 2 11 1 4 2 23 1 5 3 16 1 6 3 57 1 7 4 22 1 8 4 64 1 9 5 24 2 10 6 25 2 11 7 31 1 12 7 36 1 13 8 36 2 14 9 10 1 15 9 12 1 16 9 13 1 17 9 18 1 18 10 11 1 19 10 16 1 20 10 39 1 21 11 14 1 22 11 20 1 23 12 15 1 24 12 40 1 25 13 17 1 26 13 41 1 27 13 42 1 28 14 15 1 29 14 43 1 30 14 44 1 31 15 45 1 32 15 46 1 33 16 21 1 34 16 47 1 35 17 19 1 36 17 48 1 37 17 49 1 38 18 50 1 39 18 51 1 40 18 52 1 41 19 22 1 42 19 53 1 43 20 54 1 44 20 55 1 45 20 56 1 46 21 23 2 47 21 24 1 48 22 26 1 49 22 27 1 50 23 25 1 51 24 29 1 52 25 28 1 53 26 58 1 54 26 59 1 55 26 60 1 56 27 61 1 57 27 62 1 58 27 63 1 59 28 29 2 60 28 30 1 61 29 65 1 62 30 31 1 63 30 32 1 64 30 66 1 65 31 33 1 66 31 67 1 67 32 68 1 68 32 69 1 69 32 70 1 70 33 34 1 71 33 35 2 72 34 71 1 73 34 72 1 74 34 73 1 75 35 37 1 76 35 74 1 77 36 38 1 78 37 75 1 79 37 76 1 80 37 77 1 81 38 78 1 82 38 79 1 83 38 80 1