[
  {
    "molid": "mol10683",
    "smiles": "CC(C)CC(=O)CC(=O)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CC(=O)CC(=O)C(F)(F)F",
        "std_free_energy": -3.2830681800842285,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[CH-]C(=O)CC(=O)C(F)(F)F",
        "std_free_energy": -1.99943208694458,
        "relative_population": 0.21094689289210672
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)CC(=O)[CH-]C(=O)C(F)(F)F",
        "std_free_energy": -3.3186593055725098,
        "relative_population": 0.7890531071078934
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]