[
  {
    "molid": "mol12150",
    "smiles": "O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1",
        "std_free_energy": 4.29603910446167,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(c1ccc(C(=O)O)c(C(=O)[O-])c1)c1ccc(C(=O)[O-])c(C(=O)O)c1",
        "std_free_energy": -10.32123851776123,
        "relative_population": 0.3186201807608314
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(c1ccc(C(=O)[O-])c(C(=O)O)c1)c1ccc(C(=O)[O-])c(C(=O)O)c1",
        "std_free_energy": -10.393335342407227,
        "relative_population": 0.34244003501123266
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C(c1ccc(C(=O)O)c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)[O-])c1",
        "std_free_energy": -10.257336616516113,
        "relative_population": 0.2988966424553593
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)[O-])c(C(=O)[O-])c1",
        "std_free_energy": -15.14770793914795,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)[O-])c1",
        "std_free_energy": -12.907336235046387,
        "relative_population": 0.5392817879691797
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)[O-])c(C(=O)O)c1",
        "std_free_energy": -12.749884605407715,
        "relative_population": 0.46071821203082025
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(c1ccc(C(=O)[O-])c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1",
        "std_free_energy": -4.593421459197998,
        "relative_population": 0.508170235036385
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(c1ccc(C(=O)O)c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)O)c1",
        "std_free_energy": -4.560737609863281,
        "relative_population": 0.4918297649636149
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.02,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.34,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.42,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]