[
  {
    "molid": "mol5151",
    "smiles": "Nc1ccc2cc3ccc4ccccc4c3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2cc3ccc4ccccc4c3nc2c1",
        "std_free_energy": -5.624727725982666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2cc3ccc4ccccc4c3nc2c1",
        "std_free_energy": -5.140977382659912,
        "relative_population": 0.3550762875515419
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2cc3ccc4ccccc4c3[nH+]c2c1",
        "std_free_energy": -5.737776756286621,
        "relative_population": 0.644923712448458
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.7199998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.71999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.67999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]