Mrv1652309122216392D 25 27 0 0 1 0 999 V2000 6.2102 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 3.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 2.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 O 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 2 4 1 0 0 0 0 4 5 2 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 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 6 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 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 17 24 1 0 0 0 0 16 25 1 0 0 0 0 10 25 1 0 0 0 0 M END > NP0329856 > NP-MRD > OC[C@@H]1[C@H](OC2=C(O)C=C(\C=C\C(O)=O)C=C12)C1=CC=C(O)C(O)=C1 > InChI=1S/C18H16O7/c19-8-12-11-5-9(1-4-16(23)24)6-15(22)18(11)25-17(12)10-2-3-13(20)14(21)7-10/h1-7,12,17,19-22H,8H2,(H,23,24)/b4-1+/t12-,17+/m0/s1 > PYEAAJNVJSVIIA-SBYCVYKPSA-N > C18H16O7 > 344.319 > 344.089602855 > 7 > 41 > 34.36539708937933 > 1 > 5 > 0 > 1 > (2E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid > 1.861698659666666 > 0 > 3 > -1 > 9.110731784711664 > 3.6022135124506227 > -2.7150614940651288 > 127.45000000000002 > 89.3597 > 4 > 1 > (2E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid > 0 > NP0329856 > (2e)-3-[(2s,3r)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid $$$$