[
  {
    "molid": "mol9085",
    "smiles": "CC(C)(P(=O)(O)O)P(=O)(O)O",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-]",
        "std_free_energy": -11.570562362670898,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(C)(P(=O)([O-])[O-])P(=O)([O-])O",
        "std_free_energy": -13.16128921508789,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(P(=O)([O-])O)P(=O)(O)O",
        "std_free_energy": -10.13421630859375,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(P(=O)([O-])O)P(=O)([O-])O",
        "std_free_energy": -12.940510749816895,
        "relative_population": 0.7217144764314598
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(C)(P(=O)([O-])[O-])P(=O)(O)O",
        "std_free_energy": -11.987528800964355,
        "relative_population": 0.27828552356854025
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.4,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.1,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.94,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.75,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.04,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]