[
  {
    "molid": "mol1421",
    "smiles": "Oc1nccc2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1nccc2cccnc12",
        "std_free_energy": -8.511184692382812,
        "relative_population": 0.9999860165098944
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1[nH+]ccc2cccnc12",
        "std_free_energy": 1.7767162322998047,
        "relative_population": 0.29397663404359203
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nccc2ccc[nH+]c12",
        "std_free_energy": 0.9005681872367859,
        "relative_population": 0.7060233659564079
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nccc2cccnc12",
        "std_free_energy": 4.44702672958374,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.6400001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.64000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]