Mrv1652309082213302D 14 14 0 0 1 0 999 V2000 2.8579 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 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 1 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 O 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 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.8695 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 1.4289 0.8250 0.0000 C 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 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 1 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > NP0266902 > NP-MRD > CC(=O)[C@H]1C(=O)C(C)=CC(C)(C)C1=O > InChI=1S/C11H14O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h5,8H,1-4H3/t8-/m0/s1 > JQUIHZWJQUUCHZ-QMMMGPOBSA-N > C11H14O3 > 194.23 > 194.094294311 > 3 > 28 > 20.43162967399968 > 1 > 0 > 0 > 1 > (2S)-2-acetyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione > 2.3775898626666665 > 0 > 1 > -1 > 4.158094304415325 > -5.677093153837984 > 51.21 > 53.3093 > 1 > 1 > (2S)-2-acetyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione > 0 > NP0266902 > (2s)-2-acetyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione $$$$