[
  {
    "molid": "mol26882",
    "smiles": "CC1CCC(=O)C2C(=O)CCCC12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1CCC(=O)[C@@H]2C(=O)CCC[C@@H]21",
        "std_free_energy": -6.038379669189453,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H]1CCC(=O)[C@@H]2C(=O)[CH-]CC[C@@H]21",
        "std_free_energy": 6.968007564544678,
        "relative_population": 0.07861047475665071
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H]1CCC(=O)[C-]2C(=O)CCC[C@@H]21",
        "std_free_energy": 4.6033830642700195,
        "relative_population": 0.8364188107640425
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@H]1C[CH-]C(=O)[C@@H]2C(=O)CCC[C@@H]21",
        "std_free_energy": 6.8902058601379395,
        "relative_population": 0.08497071447930693
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]