[
  {
    "molid": "mol13083",
    "smiles": "O=C1COC(=O)C1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1COC(=O)[C@@H]1[N+](=O)[O-]",
        "std_free_energy": -0.11858512461185455,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1COC(=O)[C-]1[N+](=O)[O-]",
        "std_free_energy": -12.43310260772705,
        "relative_population": 0.9864731844404165
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.6799999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.67999994754791,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]