[
  {
    "molid": "mol30963",
    "smiles": "COc1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1",
        "std_free_energy": 12.767302513122559,
        "relative_population": 0.07545868985257594
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1",
        "std_free_energy": 11.85421085357666,
        "relative_population": 0.18804419439761513
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1",
        "std_free_energy": 10.492992401123047,
        "relative_population": 0.7335497818824596
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1",
        "std_free_energy": 14.059549331665039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.11,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]