[
  {
    "molid": "mol11121",
    "smiles": "CCOP(=O)(O)COc1cc(Cl)c(Cl)cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCO[P@@](=O)(O)COc1cc(Cl)c(Cl)cc1Cl",
        "std_free_energy": -1.9572641849517822,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCO[P@@](=O)([O-])COc1cc(Cl)c(Cl)cc1Cl",
        "std_free_energy": -11.447010040283203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.860000014305115,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]