[
  {
    "molid": "mol3344",
    "smiles": "Nc1ccc(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(O)cc1O",
        "std_free_energy": -5.278304100036621,
        "relative_population": 0.994820151571508
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(O)cc1O",
        "std_free_energy": -3.4436697959899902,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(O)cc1[O-]",
        "std_free_energy": 2.261305093765259,
        "relative_population": 0.3973216768382941
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1ccc([O-])cc1O",
        "std_free_energy": 1.8449664115905762,
        "relative_population": 0.6024983362108088
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc([O-])cc1[O-]",
        "std_free_energy": 12.809494018554688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.24,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.3000001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]