[
  {
    "molid": "mol6505",
    "smiles": "Cc1cccc(CO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(CO)n1",
        "std_free_energy": -6.295454978942871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(CO)[nH+]1",
        "std_free_energy": -3.312734603881836,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc([CH-]O)n1",
        "std_free_energy": 11.740067481994629,
        "relative_population": 0.7149498113439932
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cccc(C[O-])n1",
        "std_free_energy": 12.659614562988281,
        "relative_population": 0.2850501886560068
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 17.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.42999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]