[
  {
    "molid": "mol6092",
    "smiles": "NCCc1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCc1ccccc1O",
        "std_free_energy": -2.923889636993408,
        "relative_population": 0.5566278319845054
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCc1ccccc1[O-]",
        "std_free_energy": -2.6964023113250732,
        "relative_population": 0.44337216801549456
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCc1ccccc1O",
        "std_free_energy": -9.789074897766113,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCc1ccccc1[O-]",
        "std_free_energy": 6.128539085388184,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1899996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.1899995803833,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.355,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]