[
  {
    "molid": "mol11559",
    "smiles": "O=C(O)c1ccc2ccccc2c1OP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc2ccccc2c1OP(=O)(O)O",
        "std_free_energy": 0.4590657651424408,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1ccc2ccccc2c1OP(=O)([O-])[O-]",
        "std_free_energy": -13.85123348236084,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc2ccccc2c1OP(=O)(O)O",
        "std_free_energy": -8.441803932189941,
        "relative_population": 0.18820184837555282
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1ccc2ccccc2c1OP(=O)([O-])O",
        "std_free_energy": -9.90354061126709,
        "relative_population": 0.8117981516244471
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc2ccccc2c1OP(=O)([O-])O",
        "std_free_energy": -13.852411270141602,
        "relative_population": 0.8066682618121076
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(O)c1ccc2ccccc2c1OP(=O)([O-])[O-]",
        "std_free_energy": -12.423906326293945,
        "relative_population": 0.1933317381878924
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.12000000476837,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.78,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.99,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]