[
  {
    "molid": "mol4978",
    "smiles": "Nc1ccc2cc3ccc(Cl)cc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2cc3ccc(Cl)cc3nc2c1",
        "std_free_energy": -5.385512351989746,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2cc3ccc(Cl)cc3nc2c1",
        "std_free_energy": -5.716368675231934,
        "relative_population": 0.23213585938808196
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2cc3ccc(Cl)cc3[nH+]c2c1",
        "std_free_energy": -6.91265869140625,
        "relative_population": 0.767864140611918
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.2600002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.26000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.21999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]