[
  {
    "molid": "mol30097",
    "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1C3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O",
        "std_free_energy": -3.9015610218048096,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]",
        "std_free_energy": -8.96293830871582,
        "relative_population": 0.9996620515945501
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]