Mrv1652309082221362D 14 14 0 0 1 0 999 V2000 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 0.3323 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > NP0272813 > NP-MRD > CC(C)C1=C(C)C(=O)C(=C)[C@H]1C(O)=O > InChI=1S/C11H14O3/c1-5(2)8-6(3)10(12)7(4)9(8)11(13)14/h5,9H,4H2,1-3H3,(H,13,14)/t9-/m1/s1 > TZYRKABFSHPLIU-SECBINFHSA-N > C11H14O3 > 194.23 > 194.094294311 > 3 > 28 > 20.52608405159814 > 1 > 1 > 0 > 1 > (1S)-3-methyl-5-methylidene-4-oxo-2-(propan-2-yl)cyclopent-2-ene-1-carboxylic acid > 2.0860007743333333 > 0 > 1 > -1 > 4.417241400373017 > -6.564041167599687 > 54.370000000000005 > 53.1462 > 2 > 1 > (1S)-2-isopropyl-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid > 0 > NP0272813 > (1s)-2-isopropyl-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid $$$$