[
  {
    "molid": "mol31567",
    "smiles": "C/C(=N\\O)c1ccc(O)cc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C/C(=N\\O)c1ccc(O)cc1O",
        "std_free_energy": -6.594944477081299,
        "relative_population": 0.9998486106126562
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C/C(=N\\O)c1ccc([O-])cc1O",
        "std_free_energy": -1.7012147903442383,
        "relative_population": 0.6975159627482894
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C/C(=N\\O)c1ccc(O)cc1[O-]",
        "std_free_energy": -0.8024792075157166,
        "relative_population": 0.28394762901101916
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C/C(=N\\O)c1ccc([O-])cc1[O-]",
        "std_free_energy": 8.433774948120117,
        "relative_population": 0.26939286991316835
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C/C(=N\\[O-])c1ccc(O)cc1[O-]",
        "std_free_energy": 8.001144409179688,
        "relative_population": 0.4152170252809428
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C/C(=N\\[O-])c1ccc([O-])cc1O",
        "std_free_energy": 8.276135444641113,
        "relative_population": 0.31539010480588875
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.72,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]