[
  {
    "molid": "mol3322",
    "smiles": "Nc1cccc(N)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cccc(N)c1O",
        "std_free_energy": -6.155805587768555,
        "relative_population": 0.9999284535490005
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc([NH3+])c1O",
        "std_free_energy": -3.488050699234009,
        "relative_population": 0.9999762150350157
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cccc([NH3+])c1O",
        "std_free_energy": 5.654873847961426,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc(N)c1[O-]",
        "std_free_energy": 3.4894042015075684,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]