[
  {
    "molid": "mol32233",
    "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)n1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)[nH+]1",
        "std_free_energy": 3.7066235542297363,
        "relative_population": 0.2931726939989784
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)n1",
        "std_free_energy": 2.8606464862823486,
        "relative_population": 0.6831667017640386
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)[nH+]1",
        "std_free_energy": 16.015701293945312,
        "relative_population": 0.25220195570365767
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1cc(C(=[OH+])Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)n1",
        "std_free_energy": 17.137083053588867,
        "relative_population": 0.08217477803586985
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(N)=[OH+])c2)n1",
        "std_free_energy": 15.066760063171387,
        "relative_population": 0.6514309526622761
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]