[
  {
    "molid": "mol25012",
    "smiles": "O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
        "std_free_energy": 16.48209571838379,
        "relative_population": 0.2067744328613506
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
        "std_free_energy": 16.424686431884766,
        "relative_population": 0.21899256715120874
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
        "std_free_energy": 15.542299270629883,
        "relative_population": 0.5292309687935366
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
        "std_free_energy": 18.697725296020508,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]