[
  {
    "molid": "mol10172",
    "smiles": "O=C(O)c1ccc(OP(=O)(O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(OP(=O)(O)O)cc1",
        "std_free_energy": 0.6243261098861694,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1ccc(OP(=O)([O-])[O-])cc1",
        "std_free_energy": -14.27816104888916,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1ccc(OP(=O)([O-])O)cc1",
        "std_free_energy": -9.652621269226074,
        "relative_population": 0.9555753496265896
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc(OP(=O)([O-])O)cc1",
        "std_free_energy": -14.338727951049805,
        "relative_population": 0.9671734007016042
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.15,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]