[
  {
    "molid": "mol4976",
    "smiles": "Nc1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c2ccccc2nc2ccccc12",
        "std_free_energy": -4.1235761642456055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -12.319293022155762,
        "relative_population": 0.5629021578959722
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2ccccc12",
        "std_free_energy": -12.066344261169434,
        "relative_population": 0.43709784210402775
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.9899998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.94999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]