[
  {
    "molid": "mol7761",
    "smiles": "O=S(=O)(O)c1ccc(S)c2ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1ccc(S)c2ncccc12",
        "std_free_energy": 0.43125075101852417,
        "relative_population": 0.6784703025756487
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1ccc(S)c2[nH+]cccc12",
        "std_free_energy": 1.188380479812622,
        "relative_population": 0.3182098211993752
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(S)c2ncccc12",
        "std_free_energy": -8.414222717285156,
        "relative_population": 0.9767700650383756
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc([S-])c2ncccc12",
        "std_free_energy": -5.64982271194458,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.63,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]