[
  {
    "molid": "mol4220",
    "smiles": "CSc1ccncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ccncn1",
        "std_free_energy": -7.452639579772949,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ccnc[nH+]1",
        "std_free_energy": 2.1448681354522705,
        "relative_population": 0.5809045549301187
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cc[nH+]cn1",
        "std_free_energy": 2.47135591506958,
        "relative_population": 0.4190954450698813
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.41000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]