[
  {
    "molid": "mol5003",
    "smiles": "Nc1ccc2nc3ccc(N)cc3cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2nc3ccc(N)cc3cc2c1",
        "std_free_energy": -5.6466779708862305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2nc3ccc([NH3+])cc3cc2c1",
        "std_free_energy": -4.100448131561279,
        "relative_population": 0.43726573793988677
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]c3ccc(N)cc3cc2c1",
        "std_free_energy": -4.352714538574219,
        "relative_population": 0.5627342620601132
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1799998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.17999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.1399998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]