Mrv1652309042206552D 14 14 0 0 0 0 999 V2000 2.0572 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8695 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 0.1842 1.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 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 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 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 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 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > NP0188563 > NP-MRD > CCC1(O)CC(=CC(O)=C1O)C(O)=O > InChI=1S/C9H12O5/c1-2-9(14)4-5(8(12)13)3-6(10)7(9)11/h3,10-11,14H,2,4H2,1H3,(H,12,13) > OXDJLXJLYKYKJL-UHFFFAOYSA-N > C9H12O5 > 200.19 > 200.068473486 > 5 > 26 > 19.13587668032202 > 1 > 4 > 0 > 1 > 5-ethyl-3,4,5-trihydroxycyclohexa-1,3-diene-1-carboxylic acid > -0.3907832543333334 > 0 > 1 > -2 > 6.813668096572089 > 4.24524130358132 > -3.513499213689572 > 97.99000000000001 > 50.300700000000006 > 2 > 1 > 5-ethyl-3,4,5-trihydroxycyclohexa-1,3-diene-1-carboxylic acid > 0 > NP0188563 > 5-ethyl-3,4,5-trihydroxycyclohexa-1,3-diene-1-carboxylic acid $$$$