[
  {
    "molid": "mol10913",
    "smiles": "CCOC(=O)C1CCCCC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@@H]1CCCCC1=O",
        "std_free_energy": -6.66763973236084,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)[C@@H]1CCC[CH-]C1=O",
        "std_free_energy": 7.543389320373535,
        "relative_population": 0.22463960816924916
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCOC(=O)[C-]1CCCCC1=O",
        "std_free_energy": 6.304558753967285,
        "relative_population": 0.7753603918307509
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.8999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.9399995803833,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]