[
  {
    "molid": "mol5022",
    "smiles": "Nc1cccc2c1ccc1ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2c1ccc1ncccc12",
        "std_free_energy": -5.830775260925293,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2c1ccc1ncccc12",
        "std_free_energy": -2.1350018978118896,
        "relative_population": 0.35610731586276023
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc2c1ccc1[nH+]cccc12",
        "std_free_energy": -2.727301836013794,
        "relative_population": 0.6438926841372398
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.15999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]