[
  {
    "molid": "mol22634",
    "smiles": "O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21",
        "std_free_energy": -1.6381161212921143,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21",
        "std_free_energy": -8.372610092163086,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21",
        "std_free_energy": -10.09565544128418,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.15000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.82,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]