[
  {
    "molid": "mol11558",
    "smiles": "O=C(O)c1cccc2cccc(OP(=O)(O)O)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cccc2cccc(OP(=O)(O)O)c12",
        "std_free_energy": 0.5420355796813965,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cccc2cccc(OP(=O)([O-])[O-])c12",
        "std_free_energy": -13.451642036437988,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cccc2cccc(OP(=O)(O)O)c12",
        "std_free_energy": -8.32532024383545,
        "relative_population": 0.17858863752742482
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1cccc2cccc(OP(=O)([O-])O)c12",
        "std_free_energy": -9.851259231567383,
        "relative_population": 0.8214113624725752
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cccc2cccc(OP(=O)([O-])O)c12",
        "std_free_energy": -14.076765060424805,
        "relative_population": 0.8987650441882197
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(O)c1cccc2cccc(OP(=O)([O-])[O-])c12",
        "std_free_energy": -11.893187522888184,
        "relative_population": 0.10123495581178034
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.97000002861023,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.08,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.57,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]