[
  {
    "molid": "mol13227",
    "smiles": "CC(=O)N(C)c1nnc(S(N)(=O)=O)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N(C)c1nnc(S(N)(=O)=O)s1",
        "std_free_energy": -5.382830619812012,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N(C)c1nnc(S([NH-])(=O)=O)s1",
        "std_free_energy": -3.7356767654418945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.4000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]