[
  {
    "molid": "mol13897",
    "smiles": "CC(=O)C(CN1CCOCC1)=NO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)C(CN1CCOCC1)=NO",
        "std_free_energy": -6.864897727966309,
        "relative_population": 0.9763141733209812
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)C(C[NH+]1CCOCC1)=NO",
        "std_free_energy": -5.4155192375183105,
        "relative_population": 0.9972646413542637
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)C(CN1CCOCC1)=N[O-]",
        "std_free_energy": -1.2962980270385742,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1499996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]