[
  {
    "molid": "mol5024",
    "smiles": "Cc1cc(N)nc2ccc3ccccc3c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)nc2ccc3ccccc3c12",
        "std_free_energy": -4.663179874420166,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])nc2ccc3ccccc3c12",
        "std_free_energy": -4.8731818199157715,
        "relative_population": 0.3024017452332213
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N)[nH+]c2ccc3ccccc3c12",
        "std_free_energy": -5.709068775177002,
        "relative_population": 0.6975982547667787
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1399999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.1399998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]