[
  {
    "molid": "mol5056",
    "smiles": "O=C(O)CSc1nc2cc3ccccc3cc2[nH]1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1",
        "std_free_energy": -7.279045581817627,
        "relative_population": 0.9633499672563902
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CSc1[nH]c2cc3ccccc3cc2[nH+]1",
        "std_free_energy": 3.3878352642059326,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CSc1nc2cc3ccccc3cc2[nH]1",
        "std_free_energy": -11.620097160339355,
        "relative_population": 0.9999987801526607
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6799998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.89999997615814,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]