[
  {
    "molid": "mol13049",
    "smiles": "C=C1CC1CC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C1C[C@H]1C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.065030097961426,
        "relative_population": 0.999980453481171
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C1C[C@H]1C[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -2.2359349727630615,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=C1C[C@H]1C[C@@H](N)C(=O)[O-]",
        "std_free_energy": -5.602229118347168,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3699999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]