[
  {
    "molid": "mol14262",
    "smiles": "O/N=C/c1ccc(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O/N=C/c1ccc(O)cc1O",
        "std_free_energy": -6.196223258972168,
        "relative_population": 0.99970155680567
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc(O)ccc1/C=N/O",
        "std_free_energy": -1.4972450733184814,
        "relative_population": 0.2511511026355371
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[O-]c1ccc(/C=N/O)c(O)c1",
        "std_free_energy": -2.5622189044952393,
        "relative_population": 0.7285298443965502
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]/N=C/c1ccc([O-])cc1O",
        "std_free_energy": 7.239070415496826,
        "relative_population": 0.3922840582551553
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[O-]/N=C/c1ccc(O)cc1[O-]",
        "std_free_energy": 7.252012252807617,
        "relative_population": 0.3872398925835758
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[O-]c1ccc(/C=N/O)c([O-])c1",
        "std_free_energy": 7.815267562866211,
        "relative_population": 0.22047604916126895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.94,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]