[
  {
    "molid": "mol5107",
    "smiles": "CCCc1ccnc2c1ccc1cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1ccnc2c1ccc1cccnc12",
        "std_free_energy": -5.581995010375977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1ccnc2c1ccc1ccc[nH+]c12",
        "std_free_energy": -2.611102819442749,
        "relative_population": 0.5169285180499062
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1cc[nH+]c2c1ccc1cccnc12",
        "std_free_energy": -2.543362855911255,
        "relative_population": 0.48307148195009364
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.4499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]