Mrv1652306242121133D 41 46 0 0 0 0 999 V2000 -4.2555 -1.6658 -0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 -0.6948 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 0.6181 -0.9491 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2159 1.7233 -0.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1033 1.2669 0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4516 0.5439 1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 -0.2974 1.7311 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8297 -1.7595 1.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7572 -2.0401 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -3.1345 -0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 -0.9436 -0.8453 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2314 0.2742 -0.4904 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3082 -0.0730 0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4069 1.0606 1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 1.1961 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 2.4283 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 2.5251 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 1.4453 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7467 0.2012 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 -0.8791 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 -2.0992 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 -2.1703 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -1.1145 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.1197 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 -1.2016 0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 0.7406 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0541 0.7189 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 2.6178 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 2.0900 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 2.1276 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 -0.1671 2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -2.4134 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 -1.9166 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 -1.2707 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 0.7298 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 3.2524 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 3.5021 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3937 1.5328 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 -0.7712 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 -2.9797 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -3.1229 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 11 2 1 0 0 0 0 25 13 1 0 0 0 0 12 5 1 0 0 0 0 24 15 1 0 0 0 0 13 7 1 0 0 0 0 24 19 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 1 0 0 0 7 31 1 1 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 6 0 0 0 12 35 1 6 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > NP0014008 > NP-MRD > [H]C1=C([H])C2=C3C(OC4(O2)[C@@]2([H])O[C@]5([H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C(=O)C2([H])[H])[C@]45[H])=C([H])C([H])=C([H])C3=C1[H] > InChI=1S/C20H16O5/c21-11-7-8-15-19-18(11)12(22)9-16(23-15)20(19)24-13-5-1-3-10-4-2-6-14(25-20)17(10)13/h1-6,15-16,18-19H,7-9H2/t15-,16+,18-,19-/m1/s1 > XYUNHFVKGAUVKX-IGEHEEHSSA-N > C20H16O5 > 336.343 > 336.099773615 > 5 > 41 > 33.721788549511615 > 1 > 0 > 0 > 1 > (1S,4R,8R,9S)-2',4',11-trioxaspiro[tricyclo[6.2.1.0^{4,9}]undecane-10,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaene-3,5-dione > 2.70 > 3.265130361666667 > -3.25 > 0 > 6 > 0 > 19.02714263627052 > 10.712703728782698 > -4.099881694679136 > 61.83000000000001 > 86.4966 > 0 > 1 > 1.89e-01 g/l > (1S,4R,8R,9S)-2',4',11-trioxaspiro[tricyclo[6.2.1.0^{4,9}]undecane-10,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaene-3,5-dione > 0 > NP0014008 > Palmarumycin-CP3a $$$$