[
  {
    "molid": "mol24914",
    "smiles": "O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2)cc1",
        "std_free_energy": -1.135981559753418,
        "relative_population": 0.9977141366368045
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1",
        "std_free_energy": 13.667750358581543,
        "relative_population": 0.07306770185103297
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1",
        "std_free_energy": 11.216669082641602,
        "relative_population": 0.8476499111413779
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1",
        "std_free_energy": 13.659154891967773,
        "relative_population": 0.07369845978876684
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]