[
  {
    "molid": "mol6371",
    "smiles": "Nc1ccc(O)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(O)nc1",
        "std_free_energy": -7.754134178161621,
        "relative_population": 0.9999994381499294
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(O)[nH+]c1",
        "std_free_energy": 1.014110803604126,
        "relative_population": 0.2054161672843788
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(O)nc1",
        "std_free_energy": -0.33866968750953674,
        "relative_population": 0.7945838327156213
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(O)[nH+]c1",
        "std_free_energy": 15.916610717773438,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc([O-])nc1",
        "std_free_energy": 3.9424452781677246,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.6499996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.76999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.61,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.610000014305115,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]