[
  {
    "molid": "mol24991",
    "smiles": "COc1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
        "std_free_energy": 0.6406832337379456,
        "relative_population": 0.9972893580314595
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
        "std_free_energy": 13.23369026184082,
        "relative_population": 0.13946748979072932
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
        "std_free_energy": 12.72528076171875,
        "relative_population": 0.2318848764081166
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1",
        "std_free_energy": 11.742636680603027,
        "relative_population": 0.6194829058612342
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]