[
  {
    "molid": "mol6781",
    "smiles": "CS(=O)(=O)c1cnccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1cnccn1",
        "std_free_energy": -7.814620494842529,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1cncc[nH+]1",
        "std_free_energy": 8.8687105178833,
        "relative_population": 0.44651757359749267
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1c[nH+]ccn1",
        "std_free_energy": 8.653959274291992,
        "relative_population": 0.5534824264025073
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -2.47000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]