[
  {
    "molid": "mol6422",
    "smiles": "Cc1nc(C)c(C(=O)O)cc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(C)c(C(=O)O)cc1C(=O)O",
        "std_free_energy": -3.3625783920288086,
        "relative_population": 0.7522273546641732
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)[O-]",
        "std_free_energy": -2.25205135345459,
        "relative_population": 0.24777264533582666
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)O",
        "std_free_energy": 8.69701099395752,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-]",
        "std_free_energy": -11.961228370666504,
        "relative_population": 0.6949247393339824
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]",
        "std_free_energy": -11.137983322143555,
        "relative_population": 0.3050752606660176
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc(C)c(C(=O)[O-])cc1C(=O)[O-]",
        "std_free_energy": -13.253763198852539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.80999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.72000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.15999984741211,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]