[
  {
    "molid": "mol10832",
    "smiles": "O=C(O)c1cccc(O)c(=O)c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cccc(O)c(=O)c1C(=O)O",
        "std_free_energy": 0.5777010917663574,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cccc([O-])c(=O)c1C(=O)[O-]",
        "std_free_energy": -4.579929351806641,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cccc(O)c(=O)c1C(=O)O",
        "std_free_energy": -8.245711326599121,
        "relative_population": 0.5361032691433582
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1cccc(O)c(=O)c1C(=O)[O-]",
        "std_free_energy": -8.097274780273438,
        "relative_population": 0.4621503460528721
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1cccc(O)c(=O)c1C(=O)[O-]",
        "std_free_energy": -12.80376148223877,
        "relative_population": 0.9990943462740761
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.26,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.24,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.57,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.26,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]