[
  {
    "molid": "mol6368",
    "smiles": "Nc1cccc(O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cccc(O)n1",
        "std_free_energy": -7.478371620178223,
        "relative_population": 0.999999245540029
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc(O)[nH+]1",
        "std_free_energy": 0.6654915809631348,
        "relative_population": 0.2700487958446191
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cccc(O)n1",
        "std_free_energy": -0.32888343930244446,
        "relative_population": 0.7299512041553808
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cccc(O)[nH+]1",
        "std_free_energy": 13.92593765258789,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc([O-])n1",
        "std_free_energy": 4.650293350219727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.3800001144409,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.3199999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -6.11999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]