[
  {
    "molid": "mol22569",
    "smiles": "CC[C@H](C(=O)O)[C@@H](CC)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](C(=O)O)[C@@H](CC)C(=O)O",
        "std_free_energy": -2.3679537773132324,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@H](C(=O)O)[C@@H](CC)C(=O)[O-]",
        "std_free_energy": -8.68363094329834,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC[C@H](C(=O)[O-])[C@@H](CC)C(=O)[O-]",
        "std_free_energy": -10.241320610046387,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.63000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.46,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]