[
  {
    "molid": "mol3379",
    "smiles": "Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1",
        "std_free_energy": -8.041254997253418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(Nc2ccc(S([NH3+])(=O)=O)cc2)cc1",
        "std_free_energy": 4.3494391441345215,
        "relative_population": 0.9489143737323498
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]c2ccc(S(N)(=O)=O)cc2)cc1",
        "std_free_energy": 7.271254539489746,
        "relative_population": 0.05108562626765021
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(Nc2ccc(S([NH-])(=O)=O)cc2)cc1",
        "std_free_energy": 1.3701646327972412,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]