[
  {
    "molid": "mol10831",
    "smiles": "O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1",
        "std_free_energy": 3.1965131759643555,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1",
        "std_free_energy": -15.165491104125977,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1ccc(C(=O)[O-])c(C(=O)O)c1",
        "std_free_energy": -6.811030387878418,
        "relative_population": 0.42865142878904994
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1",
        "std_free_energy": -6.778642654418945,
        "relative_population": 0.41499079318563975
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1",
        "std_free_energy": -5.802533149719238,
        "relative_population": 0.15635777802531037
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1",
        "std_free_energy": -12.83232593536377,
        "relative_population": 0.43423514382980105
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1",
        "std_free_energy": -12.81749153137207,
        "relative_population": 0.42784106768917346
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1",
        "std_free_energy": -11.685441017150879,
        "relative_population": 0.13792378848102554
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.51999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.71,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.67,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.01,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.84,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.19999980926514,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.83999991416931,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]