[
  {
    "molid": "mol5097",
    "smiles": "CCc1ccnc2c1ccc1cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccnc2c1ccc1cccnc12",
        "std_free_energy": -5.543424129486084,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ccnc2c1ccc1ccc[nH+]c12",
        "std_free_energy": -2.589017391204834,
        "relative_population": 0.5035570259823691
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1cc[nH+]c2c1ccc1cccnc12",
        "std_free_energy": -2.574789047241211,
        "relative_population": 0.496442974017631
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.4400001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.44000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]