[
  {
    "molid": "mol22619",
    "smiles": "CC1CCCCC1(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CCCCC1(CC(=O)O)CC(=O)O",
        "std_free_energy": -2.0922412872314453,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O",
        "std_free_energy": -8.081025123596191,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -9.843621253967285,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.52999997138977,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.83,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.8899998664856,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.89,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]