[
  {
    "molid": "mol2701",
    "smiles": "COCCOCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)C(C)CC(C)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCOCc1nc(C(F)(F)F)ccc1C(=O)[C@H]1C(=O)[C@H](C)C[C@H](C)C1=O",
        "std_free_energy": -5.624824047088623,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCCO[CH-]c1nc(C(F)(F)F)ccc1C(=O)[C@H]1C(=O)[C@H](C)C[C@H](C)C1=O",
        "std_free_energy": -2.7225759029388428,
        "relative_population": 0.05168047358533412
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COCCOCc1nc(C(F)(F)F)ccc1C(=O)[C-]1C(=O)[C@H](C)C[C@H](C)C1=O",
        "std_free_energy": -5.625281810760498,
        "relative_population": 0.941793401063581
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      }
    ]
  }
]