[
  {
    "molid": "mol22597",
    "smiles": "O=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)O",
        "std_free_energy": -8.505229949951172,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)[O-]",
        "std_free_energy": -10.597753524780273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.78999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.79,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]