[
  {
    "molid": "mol35353",
    "smiles": "Cc1cc(N)c(SS(=O)(=O)O)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)c(SS(=O)(=O)[O-])cc1[NH3+]",
        "std_free_energy": -4.45508337020874,
        "relative_population": 0.7046030468163962
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc([NH3+])c(SS(=O)(=O)[O-])cc1N",
        "std_free_energy": -3.2622954845428467,
        "relative_population": 0.2137584639395047
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc(N)c(SS(=O)(=O)O)cc1N",
        "std_free_energy": -2.2997496128082275,
        "relative_population": 0.08163848924409908
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(N)c(SS(=O)(=O)[O-])cc1N",
        "std_free_energy": -8.381559371948242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]