[
  {
    "molid": "mol13084",
    "smiles": "CC1(C(=O)O)CCC=[N+]1[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(C(=O)[O-])CCC=[N+]1O",
        "std_free_energy": 0.25536826252937317,
        "relative_population": 0.056142741496679215
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@]1(C(=O)O)CCC=[N+]1[O-]",
        "std_free_energy": -2.566709280014038,
        "relative_population": 0.9438572585033208
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@]1(C(=O)O)CCC=[N+]1O",
        "std_free_energy": 7.787766456604004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]