[
  {
    "molid": "mol11681",
    "smiles": "CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)[C@@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1",
        "std_free_energy": -2.1902530193328857,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)[C@@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1",
        "std_free_energy": -8.40982723236084,
        "relative_population": 0.42500104117097026
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C)[C@@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1",
        "std_free_energy": -8.712103843688965,
        "relative_population": 0.5749989588290297
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(C)[C@@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1",
        "std_free_energy": -10.11060905456543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.08,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]