[
  {
    "molid": "mol10171",
    "smiles": "O=C(O)c1cccc(OP(=O)(O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cccc(OP(=O)(O)O)c1",
        "std_free_energy": 0.648324728012085,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cccc(OP(=O)([O-])[O-])c1",
        "std_free_energy": -14.572915077209473,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1cccc(OP(=O)([O-])O)c1",
        "std_free_energy": -9.627823829650879,
        "relative_population": 0.8936879260472642
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1cccc(OP(=O)(O)O)c1",
        "std_free_energy": -7.498846054077148,
        "relative_population": 0.10631207395273586
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1cccc(OP(=O)([O-])O)c1",
        "std_free_energy": -14.535565376281738,
        "relative_population": 0.970674877413979
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.850000023841858,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]