[
  {
    "molid": "mol11632",
    "smiles": "CCCCP(=O)(CCCC)C(C)(O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCP(=O)(CCCC)[C@@](C)(O)C(=O)O",
        "std_free_energy": -3.387788772583008,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCP(=O)(CCCC)[C@@](C)(O)C(=O)[O-]",
        "std_free_energy": -9.97089958190918,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCCCP(=O)(CCCC)[C@@](C)([O-])C(=O)[O-]",
        "std_free_energy": 3.259406566619873,
        "relative_population": 0.8282757568705297
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCC[CH-]P(=O)(CCCC)[C@@](C)(O)C(=O)[O-]",
        "std_free_energy": 5.294482707977295,
        "relative_population": 0.10823123436738358
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]