[
  {
    "molid": "mol10903",
    "smiles": "O=C(O)CCc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CCc1ccc(O)c(O)c1",
        "std_free_energy": -4.731950759887695,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CCc1ccc([O-])c([O-])c1",
        "std_free_energy": 11.813295364379883,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCc1ccc(O)c(O)c1",
        "std_free_energy": -9.118717193603516,
        "relative_population": 0.9993913674717082
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCc1ccc(O)c([O-])c1",
        "std_free_energy": -1.6604934930801392,
        "relative_population": 0.4521443655090873
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CCc1ccc([O-])c(O)c1",
        "std_free_energy": -1.8524991273880005,
        "relative_population": 0.5478530838634041
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.36,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.51000022888184,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.52,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.6,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.15,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]