[
  {
    "molid": "mol5095",
    "smiles": "c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1",
        "std_free_energy": -6.052874565124512,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[nH+]c23)cc1",
        "std_free_energy": -1.7527117729187012,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]