[
  {
    "molid": "mol19259",
    "smiles": "CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12",
        "std_free_energy": -4.621580600738525,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12",
        "std_free_energy": -10.150566101074219,
        "relative_population": 0.9999999765384421
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.44999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]