[
  {
    "molid": "mol2690",
    "smiles": "CC1(C)C(=O)C(C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)C(C)(C)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)C(=O)C(C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)C(C)(C)C1=O",
        "std_free_energy": -2.928287982940674,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)C(=O)[C-](C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)C(C)(C)C1=O",
        "std_free_energy": -5.566686630249023,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      }
    ]
  }
]