[
  {
    "molid": "mol2698",
    "smiles": "COCCOCCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)C2CCC(C2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCOCCc1nc(C(F)(F)F)ccc1C(=O)[C@@H]1C(=O)[C@@H]2CC[C@@H](C2)C1=O",
        "std_free_energy": -5.425117492675781,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCCOCCc1nc(C(F)(F)F)ccc1C(=O)[C-]1C(=O)[C@@H]2CC[C@@H](C2)C1=O",
        "std_free_energy": -5.161147594451904,
        "relative_population": 0.6981248910186131
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COCCOCCc1nc(C(F)(F)F)ccc1C(=O)[C@@H]1C(=O)[C-]2CC[C@@H](C2)C1=O",
        "std_free_energy": -4.322762966156006,
        "relative_population": 0.3018751089813869
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      }
    ]
  }
]