[
  {
    "molid": "mol10679",
    "smiles": "NCCc1cccc(O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCc1cccc(O)c1[O-]",
        "std_free_energy": -3.979248523712158,
        "relative_population": 0.41098437581445885
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCCc1cccc(O)c1O",
        "std_free_energy": -3.1424179077148438,
        "relative_population": 0.17798950408276176
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]CCc1cccc([O-])c1O",
        "std_free_energy": -3.9793500900268555,
        "relative_population": 0.41102612010277934
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCc1cccc(O)c1O",
        "std_free_energy": -9.870270729064941,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]