[
  {
    "molid": "mol9361",
    "smiles": "CC(=O)CC(=O)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(=O)C(F)(F)F",
        "std_free_energy": -2.6773715019226074,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[CH2-]C(=O)CC(=O)C(F)(F)F",
        "std_free_energy": -2.7239761352539062,
        "relative_population": 0.2971689872644114
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)[CH-]C(=O)C(F)(F)F",
        "std_free_energy": -3.584791660308838,
        "relative_population": 0.7028310127355887
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0900002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.545,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]