[
  {
    "molid": "mol12274",
    "smiles": "O=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[P+](c1ccccc1)(c1ccccc1)c1ccccc1",
        "std_free_energy": -8.988157272338867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1",
        "std_free_energy": -3.039318799972534,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.76999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]