[
  {
    "molid": "mol20357",
    "smiles": "NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC(=O)N2",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)CC(=O)N2",
        "std_free_energy": -1.5327119827270508,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)[CH-]C(=O)N2",
        "std_free_energy": 1.1088188886642456,
        "relative_population": 0.20362667975579676
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[CH-]C(=O)[N-]2",
        "std_free_energy": -0.24769550561904907,
        "relative_population": 0.7906083484401355
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.43,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]