[
  {
    "molid": "mol15458",
    "smiles": "CC(=O)N(c1ccccc1)c1nnc(S(N)(=O)=O)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N(c1ccccc1)c1nnc(S(N)(=O)=O)s1",
        "std_free_energy": -5.655625343322754,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N(c1ccccc1)c1nnc(S([NH-])(=O)=O)s1",
        "std_free_energy": -3.8835344314575195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.3200002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]