[
  {
    "molid": "mol13226",
    "smiles": "CC(=O)/N=c1\\sc(S(N)(=O)=O)nn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)/N=c1\\sc(S(N)(=O)=O)nn1C",
        "std_free_energy": -5.714783668518066,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)/N=c1\\sc(S([NH-])(=O)=O)nn1C",
        "std_free_energy": -3.845343589782715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]