[
  {
    "molid": "mol29809",
    "smiles": "O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O",
        "std_free_energy": -1.1761858463287354,
        "relative_population": 0.9921224623201812
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-]",
        "std_free_energy": -3.0959270000457764,
        "relative_population": 0.999882197987385
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O",
        "std_free_energy": -9.09660530090332,
        "relative_population": 0.9963967340884343
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O",
        "std_free_energy": -13.370911598205566,
        "relative_population": 0.9997486138078451
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.54,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.86,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]