[
  {
    "molid": "mol12954",
    "smiles": "Nc1nnc(S(N)(=O)=O)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nnc(S(N)(=O)=O)s1",
        "std_free_energy": -7.286378383636475,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1nnc(N)s1",
        "std_free_energy": 1.2403240203857422,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]c1nnc(S([NH-])(=O)=O)s1",
        "std_free_energy": 7.286617279052734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.6900001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]