[
  {
    "molid": "mol31010",
    "smiles": "COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)O)ccc12",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12",
        "std_free_energy": -3.5781729221343994,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)[O-])ccc12",
        "std_free_energy": -10.446660041809082,
        "relative_population": 0.996714949573273
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.45,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]