[
  {
    "molid": "mol2700",
    "smiles": "CC1(C)CC(C)(C)C(=O)C(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)CC(C)(C)C(=O)C(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O",
        "std_free_energy": -3.9584884643554688,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)CC(C)(C)C(=O)[C-](C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O",
        "std_free_energy": -3.859098196029663,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      }
    ]
  }
]