[
  {
    "molid": "mol29789",
    "smiles": "NC(=O)N/N=C1\\C=C(S(=O)(=O)O)c2ccccc2C1=O",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NC(=O)N/N=C1\\C=C(S(=O)(=O)[O-])c2ccccc2C1=O",
        "std_free_energy": -8.70563793182373,
        "relative_population": 0.9994749327047615
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "NC(=O)[N-]/N=C1\\C=C(S(=O)(=O)[O-])c2ccccc2C1=O",
        "std_free_energy": -0.7582262754440308,
        "relative_population": 0.9723958974685293
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.74,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]