Mrv1652309072216262D 30 32 0 0 0 0 999 V2000 -4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 16 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 24 30 1 0 0 0 0 11 30 1 0 0 0 0 M END > NP0251292 > NP-MRD > OC1=CC=C(C=C1O)C1OC2=CC(\C=C\OS(O)(=O)=O)=CC=C2OC1OS(O)(=O)=O > InChI=1S/C16H14O12S2/c17-11-3-2-10(8-12(11)18)15-16(28-30(22,23)24)27-13-4-1-9(7-14(13)26-15)5-6-25-29(19,20)21/h1-8,15-18H,(H,19,20,21)(H,22,23,24)/b6-5+ > CWFVYNVKDKFJCE-AATRIKPKSA-N > C16H14O12S2 > 462.4 > 461.992668239 > 10 > 44 > 41.06270755467188 > 1 > 4 > 0 > 1 > [3-(3,4-dihydroxyphenyl)-6-[(E)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid > 2.0252259623333333 > 1 > 3 > -2 > -1.8859948820122057 > -2.492028236194235 > -4.72631437858609 > 186.12 > 97.93749999999999 > 6 > 1 > [3-(3,4-dihydroxyphenyl)-6-[(E)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid > 0 > NP0251292 > [3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid $$$$