[
  {
    "molid": "mol8963",
    "smiles": "CC(P(=O)(O)O)P(=O)(O)O",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "CC(P(=O)([O-])[O-])P(=O)([O-])[O-]",
        "std_free_energy": -12.699384689331055,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(P(=O)([O-])[O-])P(=O)([O-])O",
        "std_free_energy": -13.758735656738281,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(P(=O)([O-])O)P(=O)(O)O",
        "std_free_energy": -9.981311798095703,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(P(=O)([O-])[O-])P(=O)(O)O",
        "std_free_energy": -12.263605117797852,
        "relative_population": 0.2810123634941306
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(P(=O)([O-])O)P(=O)([O-])O",
        "std_free_energy": -13.20305061340332,
        "relative_population": 0.7189876365058694
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.97,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.54,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.14,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.66,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.49,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.18,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]