[
  {
    "molid": "mol18309",
    "smiles": "O=C(O)/C=C/c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)/C=C/c1ccc(O)c(O)c1",
        "std_free_energy": -4.044971466064453,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])/C=C/c1ccc([O-])c([O-])c1",
        "std_free_energy": 10.557384490966797,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])/C=C/c1ccc(O)c(O)c1",
        "std_free_energy": -9.321675300598145,
        "relative_population": 0.9992321335426888
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])/C=C/c1ccc(O)c([O-])c1",
        "std_free_energy": -2.171220541000366,
        "relative_population": 0.4278857370078279
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])/C=C/c1ccc([O-])c(O)c1",
        "std_free_energy": -2.461697578430176,
        "relative_population": 0.5721111140008879
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.61999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.06999969482422,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.96,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.85,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]