131846146 OpenBabel05082101102D 77 85 0 0 1 0 0 0 0 0999 V2000 0.8652 0.7901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 10.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 3.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 12.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 1.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 2.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 10.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 12.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 6.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2348 1.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2348 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 2.1664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5040 1.5523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1148 1.6072 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2858 11.3809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5040 10.7668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8448 0.6185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1148 10.8217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5614 3.1276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8448 9.8330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8383 0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 2.4729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5614 12.3421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8383 9.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 3.4388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8580 4.4214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3358 11.6873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5947 12.6533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9994 2.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 1.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 13.6359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9994 11.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 10.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 1.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 5.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 11.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 14.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 5.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 4.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 15.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 14.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 3.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 8.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 0.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 0.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 2.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 13.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 9.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 9.7579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 3.9367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 4.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 10.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 13.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 1.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 1.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 13.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 10.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 9.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 10.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 0.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 9.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 5.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 6.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 6.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 5.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 4.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 4.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 6.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 15.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 15.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 15.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 15.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 13.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 31 1 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 16 1 0 0 0 0 5 64 1 0 0 0 0 6 27 1 0 0 0 0 6 36 1 0 0 0 0 7 65 1 0 0 0 0 8 30 1 0 0 0 0 8 38 1 0 0 0 0 9 31 2 0 0 0 0 10 34 2 0 0 0 0 11 37 1 0 0 0 0 11 72 1 0 0 0 0 12 36 2 0 0 0 0 13 38 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 17 35 1 1 0 0 0 18 2 1 1 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 7 1 1 0 0 0 20 26 1 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 6 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 36 1 0 0 0 0 24 49 1 0 0 0 0 25 30 1 0 0 0 0 25 50 1 1 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 37 1 0 0 0 0 28 54 1 0 0 0 0 29 33 1 0 0 0 0 29 38 1 0 0 0 0 29 55 1 1 0 0 0 30 33 1 0 0 0 0 30 56 1 6 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 39 1 0 0 0 0 33 60 1 1 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 2 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 M END > 131846146 > 1 > 1290 > 13 > 3 > 2 > AAADcfB4PAAAAAAAAAAAAAAAEiQAAaNEiRA0aIEABIkSJGgAAAAAGgAACAAAD1SggAICCAAABgCIAgDSCAIAAAAgAAAAAAFAAAgBABYAAQQCQAAF4AACAAHK7PzPgAAAAAAAAADCAAYQADCAAYQADAAAAA== > 1-hydroxy-14-(1-hydroxy-1-methyl-ethyl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-14-isopropenyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione > 1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-(1-methylethenyl)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione > 1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione > 1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione > 13-methyl-1-oxidanyl-14-(2-oxidanylpropan-2-yl)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R,14R)-13-methyl-1-oxidanyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione > 1-hydroxy-14-(1-hydroxy-1-methyl-ethyl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-quinone;(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-14-isopropenyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-quinone > InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t;6-,7+,8-,9-,10-,13-,14-,15+/m.1/s1 > VJKUPQSHOVKBCO-DMRKGALJSA-N > 602.199941 > C30H34O13 > 602.6 > CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O > CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O > 191 > 602.199941 > 0 > 43 > 8 > 8 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 14 32 3 15 19 3 17 35 5 19 23 3 18 2 5 22 46 6 24 36 3 25 50 5 28 37 3 29 55 5 21 3 3 30 56 6 33 39 6 16 5 3 27 6 3 20 7 5 $$$$