[
  {
    "molid": "mol6556",
    "smiles": "O=S(=O)(O)c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc[nH+]cc1",
        "std_free_energy": -6.125432968139648,
        "relative_population": 0.9999906003671857
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccncc1",
        "std_free_energy": -13.734344482421875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4400001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.44000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.14000010490417,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]