[
  {
    "molid": "mol10450",
    "smiles": "CC(=O)C1CCCCC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[C@H]1CCCCC1=O",
        "std_free_energy": -5.703280448913574,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)[C@H]1CCC[CH-]C1=O",
        "std_free_energy": 4.6020283699035645,
        "relative_population": 0.18741470343144928
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)[C-]1CCCCC1=O",
        "std_free_energy": 3.141345262527466,
        "relative_population": 0.8075515840629949
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]